1,3-di-n-Propyladamantane
PubChem CID
600830
Structure
Molecular Formula
Synonyms
- 1,3-di-n-Propyladamantane
- 1,3-Dipropyladamantane #
- UHXVWOVRLUXCFE-UHFFFAOYSA-N
- DTXSID401345479
- 40002-47-9
Molecular Weight
220.39 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Chemical Structure Depiction
1,3-dipropyladamantane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C16H28/c1-3-5-15-8-13-7-14(9-15)11-16(10-13,12-15)6-4-2/h13-14H,3-12H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
UHXVWOVRLUXCFE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCC12CC3CC(C1)CC(C3)(C2)CCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H28
Computed by PubChem 2.2 (PubChem release 2021.10.14)
40002-47-9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
220.39 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.8
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
220.219100893 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
220.219100893 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
227
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)
NIST Number
214984
Library
Main library
Total Peaks
31
m/z Top Peak
177
m/z 2nd Highest
93
m/z 3rd Highest
178
Thumbnail
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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=UHXVWOVRLUXCFE-UHFFFAOYSA-N
- EPA DSSTox1,3-Dipropyltricyclo[3.3.1.13,7]decanehttps://comptox.epa.gov/dashboard/DTXSID401345479CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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-law1,3-di-n-Propyladamantanehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PATENTSCOPE (WIPO)SID 402801009https://pubchem.ncbi.nlm.nih.gov/substance/402801009
CONTENTS