Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
PubChem CID
136553
Structure
Molecular Formula
Synonyms
- 711-01-3
- methyl adamantane-1-carboxylate
- Adamantane-1-Carboxylic Acid Methyl Ester
- Methyl 1-Adamantanecarboxylate
- 1-Adamantanecarboxylic Acid Methyl Ester
Molecular Weight
194.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Chemical Structure Depiction
methyl adamantane-1-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CLYOOVNORYNXMD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC(=O)C12CC3CC(C1)CC(C3)C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H18O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
711-01-3
- 711-01-3
- methyl adamantane-1-carboxylate
- Adamantane-1-Carboxylic Acid Methyl Ester
- Methyl 1-Adamantanecarboxylate
- 1-Adamantanecarboxylic Acid Methyl Ester
- MFCD01838519
- 1-Adamantanecarboxylic acid, methyl ester
- Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
- Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, methyl ester
- DTXSID80221317
- methyl (3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decane-1-carboxylate
- 1-methoxycarbonyladamantane
- ChemDiv1_019411
- methyladamantane-1-carboxylate
- Methyl-1-adamantanecarboxylate
- SCHEMBL905300
- HMS642C07
- DTXCID80143808
- ALBB-035053
- STK362865
- AKOS001482980
- AKOS005429959
- AKOS006276254
- CS-W010647
- DS-3890
- adamantan-1-carboxylic acid methyl ester
- Adamantan-1-carboxylic acid, methyl ester
- SY052808
- DB-003024
- M2119
- F15468
- AE-641/01648019
- SR-01000396868
- SR-01000396868-1
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
194.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
194.130679813 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
194.130679813 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
228
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Standard non-polar
1489 , 1431 , 1449 , 1465 , 1474 , 1486
Standard polar
1858 , 1892 , 1914 , 1937
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CLYOOVNORYNXMD-UHFFFAOYSA-N
- ChemIDplusTricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000711013ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxTricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl esterhttps://comptox.epa.gov/dashboard/DTXSID80221317
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1-Adamantanecarboxylic acid, methyl esterhttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataAdamantane-1-carboxylic acid methyl esterhttps://www.wikidata.org/wiki/Q72436537
- PubChem
- PATENTSCOPE (WIPO)SID 389351275https://pubchem.ncbi.nlm.nih.gov/substance/389351275
CONTENTS