2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid

C15H16O9 — CID 66643508

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H8O2.C6H8O7/c10-9(11)7-6-8-4-2-1-3-5-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H,(H,10,11);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b7-6+;
InChIKeyUVUWGZCAOXRFOU-UHDJGPCESA-N
MW340.28 g/mol
LogP0.54
Rot. Bonds7

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid

2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid (PubChem CID 66643508) has the molecular formula C15H16O9 and a molecular weight of 340.28 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid
PubChem CID66643508
Molecular FormulaC15H16O9
Molecular Weight340.28 g/mol
Exact Mass340.08
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H8O2.C6H8O7/c10-9(11)7-6-8-4-2-1-3-5-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H,(H,10,11);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b7-6+;
InChIKeyUVUWGZCAOXRFOU-UHDJGPCESA-N
XLogP0.54
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid (CID 66643508) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid is O=C(O)/C=C/c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid?
The InChIKey is UVUWGZCAOXRFOU-UHDJGPCESA-N. The full InChI is InChI=1S/C9H8O2.C6H8O7/c10-9(11)7-6-8-4-2-1-3-5-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H,(H,10,11);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b7-6+;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid has a molecular weight of 340.28 g/mol, XLogP of 0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 66643508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).