2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid

C12H14O13 — CID 160959715

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H6O6/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-4(8)1-3(6(11)12)2-5(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySWVWMMHJULZFFO-UHFFFAOYSA-N
MW366.23 g/mol
LogP-1.69
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid

2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid (PubChem CID 160959715) has the molecular formula C12H14O13 and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
PubChem CID160959715
Molecular FormulaC12H14O13
Molecular Weight366.23 g/mol
Exact Mass366.04
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C6H6O6/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-4(8)1-3(6(11)12)2-5(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySWVWMMHJULZFFO-UHFFFAOYSA-N
XLogP-1.69
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.23
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic 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;prop-1-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid (CID 160959715) is 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid is O=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The InChIKey is SWVWMMHJULZFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H6O6/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-4(8)1-3(6(11)12)2-5(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H,2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid has a molecular weight of 366.23 g/mol, XLogP of -1.69, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 160959715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).