2-benzylidene-4-methoxybutanoic acid

C12H14O3 — CID 150039493

IUPAC2-benzylidene-4-methoxybutanoic acid
SMILESCOCCC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3/c1-15-8-7-11(12(13)14)9-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyDIZFOWJRRLTYHE-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.19
Rot. Bonds5

About 2-benzylidene-4-methoxybutanoic acid

2-benzylidene-4-methoxybutanoic acid (PubChem CID 150039493) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-benzylidene-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-benzylidene-4-methoxybutanoic acid
PubChem CID150039493
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-benzylidene-4-methoxybutanoic acid
SMILESCOCCC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3/c1-15-8-7-11(12(13)14)9-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyDIZFOWJRRLTYHE-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzylidene-4-methoxybutanoic 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

methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
2-benzylidene-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanamide
CID 67388361
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(2E)-2-benzylideneheptanoic acid
CID 14318164
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(2E)-2-benzylidene-N-(4-methoxybutyl)butanamide
CID 110617152
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
dimethyl 2-benzylidenebutanedioate
CID 4688794

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-methoxybutanoic acid?
The IUPAC name of 2-benzylidene-4-methoxybutanoic acid (CID 150039493) is 2-benzylidene-4-methoxybutanoic acid.
What is the SMILES notation for 2-benzylidene-4-methoxybutanoic acid?
The canonical SMILES for 2-benzylidene-4-methoxybutanoic acid is COCCC(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylidene-4-methoxybutanoic acid?
The InChIKey is DIZFOWJRRLTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-15-8-7-11(12(13)14)9-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14).
What are the key properties of 2-benzylidene-4-methoxybutanoic acid?
2-benzylidene-4-methoxybutanoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-methoxybutanoic acid is sourced from PubChem (CID 150039493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).