Methyl 4-(2-methoxy-2-oxoethoxy)benzoate
PubChem CID
887006
Structure
Molecular Formula
Synonyms
- methyl 4-(2-methoxy-2-oxoethoxy)benzoate
- 35005-30-2
- Benzoic acid, 4-(2-methoxy-2-oxoethoxy)-, methyl ester
- DTXSID90358320
- MFCD03714432
Molecular Weight
224.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-09
- Modify:2025-01-18
See also: 4-(2-Methoxy-2-oxoethoxy)benzoic acid (annotation moved to).
Chemical Structure Depiction
methyl 4-(2-methoxy-2-oxoethoxy)benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H12O5/c1-14-10(12)7-16-9-5-3-8(4-6-9)11(13)15-2/h3-6H,7H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KNKLWCHCJYAQKD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC(=O)COC1=CC=C(C=C1)C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H12O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
35005-30-2
- methyl 4-(2-methoxy-2-oxoethoxy)benzoate
- 35005-30-2
- Benzoic acid, 4-(2-methoxy-2-oxoethoxy)-, methyl ester
- DTXSID90358320
- MFCD03714432
- 4-Methoxycarbonylmethoxy-benzoic acid, methyl ester
- MLS000062957
- SCHEMBL4262664
- CHEMBL1399324
- DTXCID30309376
- HMS2361C12
- ALBB-023928
- STL444523
- AKOS003349332
- methyl4-(2-methoxy-2-oxoethoxy)benzoate
- LS-07633
- SMR000071644
- CS-0320279
- G80258
- 4-Methoxycarbonylmethoxy-benzoic Acid Methyl Ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
224.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.3
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
224.06847348 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
224.06847348 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
61.8 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
243
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
317509
Library
Main library
Total Peaks
72
m/z Top Peak
193
m/z 2nd Highest
224
m/z 3rd Highest
165
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
4-(2-Methoxy-2-oxoethoxy)benzoic acid (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KNKLWCHCJYAQKD-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- EPA DSSToxmethyl 4-(2-methoxy-2-oxoethoxy)benzoatehttps://comptox.epa.gov/dashboard/DTXSID90358320
- 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-law4-Methoxycarbonylmethoxy-benzoic acid, methyl esterhttp://www.nist.gov/srd/nist1a.cfm
- Wikidatamethyl 4-(2-methoxy-2-oxoethoxy)benzoatehttps://www.wikidata.org/wiki/Q82138804
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 391797803https://pubchem.ncbi.nlm.nih.gov/substance/391797803
CONTENTS