5-(4-Methoxyphenyl)-3,5-dioxopentanoic acid

HCID 585481

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Basic information

CAS: 36568-15-7
Standard SMILES: COc1ccc(C(=O)CC(=O)CC(=O)O)cc1
InChIKey: FMBVOMQOZSWXLP-UHFFFAOYSA-N
Molecular formula: C12H12O5
Average molar mass: 236.22 g/mol
Monoisotopic mass: 236.06847348

Names & identifiers

Preferred name: 5-(4-Methoxyphenyl)-3,5-dioxopentanoic acid
IUPAC: 5-(4-methoxyphenyl)-3,5-dioxopentanoic acid
English name: 5-(4-Methoxyphenyl)-3,5-dioxovaleric acid
Molecular formula: C12H12O5
Molecular weight: 236.22

Names & synonyms

5-(4-Methoxyphenyl)-3,5-dioxopentanoic acid36568-15-7DTXSID10342887RefChem:300011DTXCID702939675-(4-Methoxyphenyl)-3,5-dioxovaleric acidBenzenepentanoic acid, 4-methoxy-.beta.,.delta.-dioxo-FMBVOMQOZSWXLP-UHFFFAOYSA-NDB-2633255-(4-Methoxyphenyl)-3,5-dioxopentanoic acid #Benzenepentanoic acid, 4-methoxy-β,δ-dioxo-

Database identifiers

CAS: 36568-15-7
PubChem CID: 585481
DTXSID: DTXSID10342887
Nikkaji: J145.267C

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 80.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 302

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