6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid

C15H26O4 — CID 139584324

IUPAC6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
SMILESCC(=CCCC(C)C(=O)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C15H26O4/c1-10(5-4-6-11(2)14(17)18)12-7-8-15(3,19)13(16)9-12/h5,11-13,16,19H,4,6-9H2,1-3H3,(H,17,18)/t11?,12-,13-,15+/m0/s1
InChIKeyAOEJTISCDPEQDI-ZBVJJQAHSA-N
MW270.37 g/mol
LogP2.35
Rot. Bonds5

About 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid

6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid (PubChem CID 139584324) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid.

Molecular Properties

Compound Name6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
PubChem CID139584324
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
SMILESCC(=CCCC(C)C(=O)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C15H26O4/c1-10(5-4-6-11(2)14(17)18)12-7-8-15(3,19)13(16)9-12/h5,11-13,16,19H,4,6-9H2,1-3H3,(H,17,18)/t11?,12-,13-,15+/m0/s1
InChIKeyAOEJTISCDPEQDI-ZBVJJQAHSA-N
XLogP2.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The IUPAC name of 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid (CID 139584324) is 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid.
What is the SMILES notation for 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The canonical SMILES for 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid is CC(=CCCC(C)C(=O)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The InChIKey is AOEJTISCDPEQDI-ZBVJJQAHSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(5-4-6-11(2)14(17)18)12-7-8-15(3,19)13(16)9-12/h5,11-13,16,19H,4,6-9H2,1-3H3,(H,17,18)/t11?,12-,13-,15+/m0/s1.
What are the key properties of 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3S,4R)-3,4-dihydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid is sourced from PubChem (CID 139584324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).