cis-3-[2-(2-Methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylicacid

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Basic information

CAS: 733740-27-7
Standard SMILES: COc1ccccc1C(=O)C[C@@H]1CC[C@H](C(=O)O)C1
InChIKey: QSAJDDGOAPGXOV-MNOVXSKESA-N
Molecular formula: C15H18O4
Average molar mass: 262.3 g/mol
Monoisotopic mass: 262.12050905

Names & identifiers

Preferred name: cis-3-[2-(2-Methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylicacid
IUPAC: cis-(1S,3R)-3-[2-(2-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
English name: cis-3-[2-(2-Methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
Molecular formula: C15H18O4
Molecular weight: 262.3

Names & synonyms

cis-3-[2-(2-Methoxyphenyl)-2-oxoethyl]-cyclopentane-1-carboxylic acidCIS-3-[2-(2-METHOXYPHENYL)-2-OXOETHYL]CYCLOPENTANE-1-CARBOXYLICACIDDTXSID001146603DB-187019(1S,3R)-3-[2-(2-methoxyphenyl)-2-oxo-ethyl]cyclopentanecarboxylic acid(1S,3R)-3-[2-(2-Methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acidrel-(1R,3S)-3-[2-(2-Methoxyphenyl)-2-oxoethyl]cyclopentanecarboxylic acidcis-3-[2-(2-Methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid(1R,3S)-3-[2-(2-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acidCyclopentanecarboxylic acid, 3-[2-(2-methoxyphenyl)-2-oxoethyl]-, (1R,3S)-rel-

Database identifiers

CAS: 733740-27-7
PubChem CID: 53471301
DTXSID: DTXSID001146603

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 339

Physicochemical properties

Boiling point: 437.4 · 437.4±15.0 °C(Predicted)
Density: 1.181 · 1.181±0.06 g/cm3(Predicted)
pka: 4.68 · 4.68±0.40(Predicted)

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Compound notes

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