4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid

C12H12O6 — CID 54854970

IUPAC4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
SMILESCOC(=O)CCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12O6/c1-17-10(13)6-7-11(14)18-9-4-2-8(3-5-9)12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyULRCWNUMEFATEL-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.24
Rot. Bonds5

About 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid

4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid (PubChem CID 54854970) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
PubChem CID54854970
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
SMILESCOC(=O)CCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12O6/c1-17-10(13)6-7-11(14)18-9-4-2-8(3-5-9)12(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyULRCWNUMEFATEL-UHFFFAOYSA-N
XLogP1.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
4-pentanoyloxybenzoic acid
CID 22756882
4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
4-(4-methoxycarbonyloxyphenyl)benzoic acid
CID 18328408
bis(4-methylphenyl) butanedioate
CID 14740597
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
The IUPAC name of 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid (CID 54854970) is 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid.
What is the SMILES notation for 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
The canonical SMILES for 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid is COC(=O)CCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
The InChIKey is ULRCWNUMEFATEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-17-10(13)6-7-11(14)18-9-4-2-8(3-5-9)12(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid has a molecular weight of 252.22 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid is sourced from PubChem (CID 54854970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).