6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid

C16H26O6 — CID 123544588

IUPAC6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC(=O)O)C(C)C1O
InChIInChI=1S/C16H26O6/c1-9(6-8-12(17)18)5-7-11-10(2)13(19)15(21-3)16(22-4)14(11)20/h5,10-11,13-14,19-20H,6-8H2,1-4H3,(H,17,18)
InChIKeyCHFPDMVRDJRENZ-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.68
Rot. Bonds7

About 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid

6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid (PubChem CID 123544588) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid
PubChem CID123544588
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC(=O)O)C(C)C1O
InChIInChI=1S/C16H26O6/c1-9(6-8-12(17)18)5-7-11-10(2)13(19)15(21-3)16(22-4)14(11)20/h5,10-11,13-14,19-20H,6-8H2,1-4H3,(H,17,18)
InChIKeyCHFPDMVRDJRENZ-UHFFFAOYSA-N
XLogP1.68
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-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 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid?
The IUPAC name of 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid (CID 123544588) is 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid is COC1=C(OC)C(O)C(CC=C(C)CCC(=O)O)C(C)C1O.
What is the InChIKey of 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid?
The InChIKey is CHFPDMVRDJRENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-9(6-8-12(17)18)5-7-11-10(2)13(19)15(21-3)16(22-4)14(11)20/h5,10-11,13-14,19-20H,6-8H2,1-4H3,(H,17,18).
What are the key properties of 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid?
6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid has a molecular weight of 314.38 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 123544588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).