(1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol

C14H22O2 — CID 57408411

IUPAC(1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol
SMILESC/C=C/C=C/C=C/[C@H]1C[C@@H](O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-16H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t11-,12+,13-,14-/m1/s1
InChIKeyAOFKGHCPEZTWMZ-KXIQJYATSA-N
MW222.33 g/mol
LogP2.44
Rot. Bonds3

About (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol

(1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol (PubChem CID 57408411) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol
PubChem CID57408411
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol
SMILESC/C=C/C=C/C=C/[C@H]1C[C@@H](O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-16H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t11-,12+,13-,14-/m1/s1
InChIKeyAOFKGHCPEZTWMZ-KXIQJYATSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol 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 (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol?
The IUPAC name of (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol (CID 57408411) is (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol?
The canonical SMILES for (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol is C/C=C/C=C/C=C/[C@H]1C[C@@H](O)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol?
The InChIKey is AOFKGHCPEZTWMZ-KXIQJYATSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-16H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t11-,12+,13-,14-/m1/s1.
What are the key properties of (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol?
(1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol has a molecular weight of 222.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 57408411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).