1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid

C13H20O7 — CID 58733739

IUPAC1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCC(C)/C=C/C(=O)OC1CC(O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C13H20O7/c1-7(2)3-4-10(15)20-9-6-13(19,12(17)18)5-8(14)11(9)16/h3-4,7-9,11,14,16,19H,5-6H2,1-2H3,(H,17,18)/b4-3+
InChIKeySRZRUJUJLMOJEM-ONEGZZNKSA-N
MW288.30 g/mol
LogP-0.56
Rot. Bonds4

About 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid

1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 58733739) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID58733739
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCC(C)/C=C/C(=O)OC1CC(O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C13H20O7/c1-7(2)3-4-10(15)20-9-6-13(19,12(17)18)5-8(14)11(9)16/h3-4,7-9,11,14,16,19H,5-6H2,1-2H3,(H,17,18)/b4-3+
InChIKeySRZRUJUJLMOJEM-ONEGZZNKSA-N
XLogP-0.56
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic 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 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 58733739) is 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid is CC(C)/C=C/C(=O)OC1CC(O)(C(=O)O)CC(O)C1O.
What is the InChIKey of 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is SRZRUJUJLMOJEM-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H20O7/c1-7(2)3-4-10(15)20-9-6-13(19,12(17)18)5-8(14)11(9)16/h3-4,7-9,11,14,16,19H,5-6H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid?
1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of -0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trihydroxy-5-[(E)-4-methylpent-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 58733739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).