3-methyl-2-phenylpent-3-enoic acid

C12H14O2 — CID 173232429

IUPAC3-methyl-2-phenylpent-3-enoic acid
SMILESCC=C(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h3-8,11H,1-2H3,(H,13,14)
InChIKeyJYTRYKJSIRZXDZ-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.82
Rot. Bonds3

About 3-methyl-2-phenylpent-3-enoic acid

3-methyl-2-phenylpent-3-enoic acid (PubChem CID 173232429) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-methyl-2-phenylpent-3-enoic acid.

Molecular Properties

Compound Name3-methyl-2-phenylpent-3-enoic acid
PubChem CID173232429
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-methyl-2-phenylpent-3-enoic acid
SMILESCC=C(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h3-8,11H,1-2H3,(H,13,14)
InChIKeyJYTRYKJSIRZXDZ-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropanedioic acid;dihydrochloride
CID 68766431
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
2-oxo-3-phenylbutanedioic acid
CID 20555666
3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
CID 141016753
2-methylidene-3-phenylbutanedioic acid
CID 22013183
3-oxo-2-phenylbutanoyl chloride
CID 141413709
[(Z)-3-methylpent-3-en-2-yl]benzene;molecular hydrogen
CID 142935143
fluoro 3-oxo-2-phenylbutanoate
CID 175606788
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenylpent-3-enoic acid?
The IUPAC name of 3-methyl-2-phenylpent-3-enoic acid (CID 173232429) is 3-methyl-2-phenylpent-3-enoic acid.
What is the SMILES notation for 3-methyl-2-phenylpent-3-enoic acid?
The canonical SMILES for 3-methyl-2-phenylpent-3-enoic acid is CC=C(C)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenylpent-3-enoic acid?
The InChIKey is JYTRYKJSIRZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h3-8,11H,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-phenylpent-3-enoic acid?
3-methyl-2-phenylpent-3-enoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenylpent-3-enoic acid is sourced from PubChem (CID 173232429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).