2-(4-methylbenzoyl)oxy-4-oxobutanoic acid

C12H12O5 — CID 151909277

IUPAC2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
SMILESCc1ccc(C(=O)OC(CC=O)C(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-8-2-4-9(5-3-8)12(16)17-10(6-7-13)11(14)15/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeySUKIGMKBKMMHPK-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.19
Rot. Bonds5

About 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid

2-(4-methylbenzoyl)oxy-4-oxobutanoic acid (PubChem CID 151909277) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
PubChem CID151909277
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
SMILESCc1ccc(C(=O)OC(CC=O)C(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-8-2-4-9(5-3-8)12(16)17-10(6-7-13)11(14)15/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeySUKIGMKBKMMHPK-UHFFFAOYSA-N
XLogP1.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
2-oxoethyl 4-methylbenzoate
CID 58288903
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-chloropropyl 4-methylbenzoate
CID 101290044
2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
CID 13457866

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid?
The IUPAC name of 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid (CID 151909277) is 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid is Cc1ccc(C(=O)OC(CC=O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid?
The InChIKey is SUKIGMKBKMMHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-8-2-4-9(5-3-8)12(16)17-10(6-7-13)11(14)15/h2-5,7,10H,6H2,1H3,(H,14,15).
What are the key properties of 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid?
2-(4-methylbenzoyl)oxy-4-oxobutanoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylbenzoyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 151909277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).