3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid

C12H12O6 — CID 54854768

IUPAC3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
SMILESCOC(=O)CCC(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O6/c1-17-10(13)5-6-11(14)18-9-4-2-3-8(7-9)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyLBZFELKOHBLWAJ-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.24
Rot. Bonds5

About 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid

3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid (PubChem CID 54854768) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
PubChem CID54854768
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
SMILESCOC(=O)CCC(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O6/c1-17-10(13)5-6-11(14)18-9-4-2-3-8(7-9)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyLBZFELKOHBLWAJ-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

3-pentanoyloxybenzoic acid
CID 54854776
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
(3-acetylphenyl) 4-methoxybutanoate
CID 86997678
3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
CID 43617875
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
CID 91880502
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
3-(benzamidocarbamoyloxy)benzoic acid
CID 10566112

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
The IUPAC name of 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid (CID 54854768) is 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid.
What is the SMILES notation for 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
The canonical SMILES for 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid is COC(=O)CCC(=O)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
The InChIKey is LBZFELKOHBLWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-17-10(13)5-6-11(14)18-9-4-2-3-8(7-9)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid?
3-(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 3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid is sourced from PubChem (CID 54854768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).