3-methyl-4-(4-oxobut-1-enyl)benzoic acid

C12H12O3 — CID 170482131

IUPAC3-methyl-4-(4-oxobut-1-enyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1C=CCC=O
InChIInChI=1S/C12H12O3/c1-9-8-11(12(14)15)6-5-10(9)4-2-3-7-13/h2,4-8H,3H2,1H3,(H,14,15)
InChIKeyZOMPMGNZRIWDEQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.30
Rot. Bonds4

About 3-methyl-4-(4-oxobut-1-enyl)benzoic acid

3-methyl-4-(4-oxobut-1-enyl)benzoic acid (PubChem CID 170482131) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-methyl-4-(4-oxobut-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-oxobut-1-enyl)benzoic acid
PubChem CID170482131
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-methyl-4-(4-oxobut-1-enyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1C=CCC=O
InChIInChI=1S/C12H12O3/c1-9-8-11(12(14)15)6-5-10(9)4-2-3-7-13/h2,4-8H,3H2,1H3,(H,14,15)
InChIKeyZOMPMGNZRIWDEQ-UHFFFAOYSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 145106644
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
2-methyl-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481780
4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
6-chloro-5-(4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170482256
4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 170484358
4-chloro-3-(3-chloroprop-1-enyl)benzoic acid
CID 169477547
3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
CID 169476518
methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
CID 155479639

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-oxobut-1-enyl)benzoic acid?
The IUPAC name of 3-methyl-4-(4-oxobut-1-enyl)benzoic acid (CID 170482131) is 3-methyl-4-(4-oxobut-1-enyl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(4-oxobut-1-enyl)benzoic acid?
The canonical SMILES for 3-methyl-4-(4-oxobut-1-enyl)benzoic acid is Cc1cc(C(=O)O)ccc1C=CCC=O.
What is the InChIKey of 3-methyl-4-(4-oxobut-1-enyl)benzoic acid?
The InChIKey is ZOMPMGNZRIWDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9-8-11(12(14)15)6-5-10(9)4-2-3-7-13/h2,4-8H,3H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(4-oxobut-1-enyl)benzoic acid?
3-methyl-4-(4-oxobut-1-enyl)benzoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-oxobut-1-enyl)benzoic acid is sourced from PubChem (CID 170482131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).