3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid

C11H10O4 — CID 117062155

IUPAC3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/C=C/C(=O)O
InChIInChI=1S/C11H10O4/c1-7-2-3-9(11(14)15)6-8(7)4-5-10(12)13/h2-6H,1H3,(H,12,13)(H,14,15)/b5-4+
InChIKeyZXXGMWWRBVHMRG-SNAWJCMRSA-N
MW206.20 g/mol
LogP1.79
Rot. Bonds3

About 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid

3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid (PubChem CID 117062155) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
PubChem CID117062155
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/C=C/C(=O)O
InChIInChI=1S/C11H10O4/c1-7-2-3-9(11(14)15)6-8(7)4-5-10(12)13/h2-6H,1H3,(H,12,13)(H,14,15)/b5-4+
InChIKeyZXXGMWWRBVHMRG-SNAWJCMRSA-N
XLogP1.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 81476683
(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81460578
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476873

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid (CID 117062155) is 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/C=C/C(=O)O.
What is the InChIKey of 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid?
The InChIKey is ZXXGMWWRBVHMRG-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10O4/c1-7-2-3-9(11(14)15)6-8(7)4-5-10(12)13/h2-6H,1H3,(H,12,13)(H,14,15)/b5-4+.
What are the key properties of 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid?
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid is sourced from PubChem (CID 117062155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).