2-benzyl-3-methylbut-3-enoic acid

C12H14O2 — CID 57064643

IUPAC2-benzyl-3-methylbut-3-enoic acid
SMILESC=C(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14)
InChIKeyFWMLQZVFYUSWGV-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.51
Rot. Bonds4

About 2-benzyl-3-methylbut-3-enoic acid

2-benzyl-3-methylbut-3-enoic acid (PubChem CID 57064643) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-benzyl-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-benzyl-3-methylbut-3-enoic acid
PubChem CID57064643
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-benzyl-3-methylbut-3-enoic acid
SMILESC=C(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14)
InChIKeyFWMLQZVFYUSWGV-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.51
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-benzyl-3-iminobutanoic acid
CID 54098054
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
magnesium;2-benzyl-3-fluoro-3-oxopropanoic acid;hydride
CID 173293862
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
methyl 2-benzyl-3-oxobutanoate
CID 10679785
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methylbut-3-enoic acid?
The IUPAC name of 2-benzyl-3-methylbut-3-enoic acid (CID 57064643) is 2-benzyl-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-benzyl-3-methylbut-3-enoic acid?
The canonical SMILES for 2-benzyl-3-methylbut-3-enoic acid is C=C(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-methylbut-3-enoic acid?
The InChIKey is FWMLQZVFYUSWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14).
What are the key properties of 2-benzyl-3-methylbut-3-enoic acid?
2-benzyl-3-methylbut-3-enoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methylbut-3-enoic acid is sourced from PubChem (CID 57064643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).