5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid

C15H20O7 — CID 140988601

IUPAC5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid
SMILESCC=CC(C(=O)O)C(O)(C(=O)O)C(C=CC)(C=CC)C(=O)O
InChIInChI=1S/C15H20O7/c1-4-7-10(11(16)17)15(22,13(20)21)14(8-5-2,9-6-3)12(18)19/h4-10,22H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKXLHGOREMJSNSN-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.30
Rot. Bonds8

About 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid

5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid (PubChem CID 140988601) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid
PubChem CID140988601
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid
SMILESCC=CC(C(=O)O)C(O)(C(=O)O)C(C=CC)(C=CC)C(=O)O
InChIInChI=1S/C15H20O7/c1-4-7-10(11(16)17)15(22,13(20)21)14(8-5-2,9-6-3)12(18)19/h4-10,22H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKXLHGOREMJSNSN-UHFFFAOYSA-N
XLogP1.30
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-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 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid?
The IUPAC name of 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid (CID 140988601) is 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid.
What is the SMILES notation for 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid?
The canonical SMILES for 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid is CC=CC(C(=O)O)C(O)(C(=O)O)C(C=CC)(C=CC)C(=O)O.
What is the InChIKey of 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid?
The InChIKey is KXLHGOREMJSNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-4-7-10(11(16)17)15(22,13(20)21)14(8-5-2,9-6-3)12(18)19/h4-10,22H,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid?
5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid is sourced from PubChem (CID 140988601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).