3-methyl-4-phenylbut-2-enoic acid

C11H12O2 — CID 22414

IUPAC3-methyl-4-phenylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,12,13)
InChIKeyJUHFTROMPGJNSA-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.26
Rot. Bonds3

About 3-methyl-4-phenylbut-2-enoic acid

3-methyl-4-phenylbut-2-enoic acid (PubChem CID 22414) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-methyl-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-phenylbut-2-enoic acid
PubChem CID22414
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-methyl-4-phenylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,12,13)
InChIKeyJUHFTROMPGJNSA-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-4-phenylbut-2-enoic 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

(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
(E)-4-methyl-1,5-diphenylpent-3-en-2-one
CID 12877597
(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid
CID 82544151
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
4-benzylsulfanyl-3-methylbut-2-enoic acid
CID 76975116
benzene;1-phenylpropan-2-one
CID 21430852
(E)-4-[4-(3-fluorophenyl)phenyl]-3-methylbut-2-enoic acid
CID 82544060
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
(3-chloro-2-methylprop-2-enyl)benzene
CID 71327936

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylbut-2-enoic acid?
The IUPAC name of 3-methyl-4-phenylbut-2-enoic acid (CID 22414) is 3-methyl-4-phenylbut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-phenylbut-2-enoic acid?
The canonical SMILES for 3-methyl-4-phenylbut-2-enoic acid is CC(=CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-methyl-4-phenylbut-2-enoic acid?
The InChIKey is JUHFTROMPGJNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-phenylbut-2-enoic acid?
3-methyl-4-phenylbut-2-enoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylbut-2-enoic acid is sourced from PubChem (CID 22414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).