2-Methoxy-6-pentadecylbenzoic acid

HCID 313885

Notes Reactions

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Basic information

CAS: 38449-25-1
Standard SMILES: CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)O
InChIKey: AFDSGPNKWBGVCV-UHFFFAOYSA-N
Molecular formula: C23H38O3
Average molar mass: 362.5 g/mol
Monoisotopic mass: 362.28209507

Names & identifiers

Preferred name: 2-Methoxy-6-pentadecylbenzoic acid
IUPAC: 2-methoxy-6-pentadecylbenzoic acid

Names & synonyms

2-methoxy-6-pentadecylbenzoic acid38449-25-1DTXSID00310656RefChem:262686DTXCID70261782CHEMBL30915NSC229600SCHEMBL2940835AFDSGPNKWBGVCV-UHFFFAOYSA-NBDBM50469660NSC-229600

Database identifiers

CAS: 38449-25-1
PubChem CID: 313885
DTXSID: DTXSID00310656
ChEMBL: CHEMBL30915

Properties

Computed structural propertiesFilling in

XLogP: 9.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 16
Heavy atoms: 26
Formal charge: 0
Complexity: 342

Related reactions

6 records

New reaction record

HRID 300991As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 938032As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 2055887As productuspto-grants-2008_02

HRID 2055888As reactantuspto-grants-2008_02

HRID 2353782As productuspto-grants-2010_07

HRID 2353783As reactantuspto-grants-2010_07

Compound notes

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