(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol

C9H16O2 — CID 155705531

IUPAC(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
SMILESC=C[C@@]1(C)CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O2/c1-3-9(2)6-4-5-7(10)8(9)11/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8-,9-/m0/s1
InChIKeyYWEGQMFSRJJHRV-CIUDSAMLSA-N
MW156.22 g/mol
LogP1.08
Rot. Bonds1

About (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol

(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol (PubChem CID 155705531) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
PubChem CID155705531
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
SMILESC=C[C@@]1(C)CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O2/c1-3-9(2)6-4-5-7(10)8(9)11/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8-,9-/m0/s1
InChIKeyYWEGQMFSRJJHRV-CIUDSAMLSA-N
XLogP1.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443
(1S,2S,3R)-1-ethenyl-1-methyl-3-propan-2-yl-2-prop-1-en-2-ylcyclohexane
CID 163017053
(1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 100932205
7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 143095782
(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol
CID 58669343
3,3-dimethylcyclopentane-1,2-diol
CID 22245615
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
2-(2-ethenyl-2-methyl-6-methylidenecyclohexyl)ethanol
CID 85287719
(1S,2S,4R,5S,8R)-8-ethenyl-4,5,8-trimethyl-9-methylidenebicyclo[3.3.1]nonan-2-ol
CID 42636546
6-ethenyl-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-pentalene
CID 140839402
2-ethenyl-2,3-dimethylcyclohexan-1-ol
CID 14604704
2-ethenyl-2,4-dimethylcyclohexan-1-ol
CID 58534253

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol (CID 155705531) is (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol is C=C[C@@]1(C)CCC[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol?
The InChIKey is YWEGQMFSRJJHRV-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-9(2)6-4-5-7(10)8(9)11/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8-,9-/m0/s1.
What are the key properties of (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol?
(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol has a molecular weight of 156.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol is sourced from PubChem (CID 155705531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).