2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid

C13H14O5 — CID 166451178

IUPAC2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid
SMILESO=C(O)CC(O)(CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O5/c14-11(15)9-13(18,12(16)17)8-4-7-10-5-2-1-3-6-10/h1-7,18H,8-9H2,(H,14,15)(H,16,17)
InChIKeyJCNVUTPVZHECJV-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.38
Rot. Bonds6

About 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid

2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid (PubChem CID 166451178) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid
PubChem CID166451178
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid
SMILESO=C(O)CC(O)(CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O5/c14-11(15)9-13(18,12(16)17)8-4-7-10-5-2-1-3-6-10/h1-7,18H,8-9H2,(H,14,15)(H,16,17)
InChIKeyJCNVUTPVZHECJV-UHFFFAOYSA-N
XLogP1.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid (CID 166451178) is 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid is O=C(O)CC(O)(CC=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid?
The InChIKey is JCNVUTPVZHECJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-11(15)9-13(18,12(16)17)8-4-7-10-5-2-1-3-6-10/h1-7,18H,8-9H2,(H,14,15)(H,16,17).
What are the key properties of 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid?
2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid has a molecular weight of 250.25 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-phenylprop-2-enyl)butanedioic acid is sourced from PubChem (CID 166451178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).