4-ethenyl-2-methylbenzoic acid;oxirane

C12H14O3 — CID 175584367

IUPAC4-ethenyl-2-methylbenzoic acid;oxirane
SMILESC1CO1.C=Cc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C10H10O2.C2H4O/c1-3-8-4-5-9(10(11)12)7(2)6-8;1-2-3-1/h3-6H,1H2,2H3,(H,11,12);1-2H2
InChIKeyHEGIKARWSJLBAI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.35
Rot. Bonds2

About 4-ethenyl-2-methylbenzoic acid;oxirane

4-ethenyl-2-methylbenzoic acid;oxirane (PubChem CID 175584367) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-ethenyl-2-methylbenzoic acid;oxirane.

Molecular Properties

Compound Name4-ethenyl-2-methylbenzoic acid;oxirane
PubChem CID175584367
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-ethenyl-2-methylbenzoic acid;oxirane
SMILESC1CO1.C=Cc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C10H10O2.C2H4O/c1-3-8-4-5-9(10(11)12)7(2)6-8;1-2-3-1/h3-6H,1H2,2H3,(H,11,12);1-2H2
InChIKeyHEGIKARWSJLBAI-UHFFFAOYSA-N
XLogP2.35
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-ethenyl-2-methylbenzoic acid;oxirane 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

4-ethenylphthalic acid
CID 90982643
4-ethenylphthalic acid;sulfuric acid
CID 175295961
4-(2,2-dibromoethenyl)-2-methylbenzoic acid
CID 170158021
4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
CID 159810314
2-[(2-carboxy-5-ethenylphenyl)methyl]-4-ethenylbenzoic acid
CID 54324014
2-[(1Z)-1-chlorobuta-1,3-dienyl]-4-ethenylbenzoic acid
CID 141165110
1-(5-ethenyl-2-methylphenyl)ethanone
CID 143958265
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
2-methyl-4-prop-2-enoyloxybenzoic acid
CID 151032706
2-methyl-4-prop-1-en-2-ylbenzoic acid
CID 130288134
ethane;4-ethenyl-1,2-dimethylbenzene
CID 142852203

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-methylbenzoic acid;oxirane?
The IUPAC name of 4-ethenyl-2-methylbenzoic acid;oxirane (CID 175584367) is 4-ethenyl-2-methylbenzoic acid;oxirane.
What is the SMILES notation for 4-ethenyl-2-methylbenzoic acid;oxirane?
The canonical SMILES for 4-ethenyl-2-methylbenzoic acid;oxirane is C1CO1.C=Cc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-ethenyl-2-methylbenzoic acid;oxirane?
The InChIKey is HEGIKARWSJLBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C2H4O/c1-3-8-4-5-9(10(11)12)7(2)6-8;1-2-3-1/h3-6H,1H2,2H3,(H,11,12);1-2H2.
What are the key properties of 4-ethenyl-2-methylbenzoic acid;oxirane?
4-ethenyl-2-methylbenzoic acid;oxirane has a molecular weight of 206.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-methylbenzoic acid;oxirane is sourced from PubChem (CID 175584367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).