cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one

C9H14O2 — CID 91885679

IUPACcis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one
SMILESC=C[C@]1(C)C(=O)CCC[C@@H]1O
InChIInChI=1S/C9H14O2/c1-3-9(2)7(10)5-4-6-8(9)11/h3,7,10H,1,4-6H2,2H3/t7-,9-/m0/s1
InChIKeyZPMVXOHASADDKP-CBAPKCEASA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds1

About cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one

cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one (PubChem CID 91885679) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one
PubChem CID91885679
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namecis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one
SMILESC=C[C@]1(C)C(=O)CCC[C@@H]1O
InChIInChI=1S/C9H14O2/c1-3-9(2)7(10)5-4-6-8(9)11/h3,7,10H,1,4-6H2,2H3/t7-,9-/m0/s1
InChIKeyZPMVXOHASADDKP-CBAPKCEASA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-Hydroxy-2,2-dimethylcyclohexan-1-one
CID 11018979
3-Hydroxy-2,2-dimethylcyclohexan-1-one
CID 13497547
cis-3-Hydroxy-2-allyl-2-methylcyclohexanone
CID 11008312
(2R,3S)-2-Allyl-3-hydroxy-2-methylcyclohexanone
CID 11229012
(3R)-3-hydroxy-2,2-dimethylcyclohexan-1-one
CID 13497549
1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclohexyl]ethanone
CID 102050997
1-[(1R,2R)-1-buta-2,3-dienyl-2-hydroxycyclohexyl]ethanone
CID 102051001
1-[(1R,2R)-2-hydroxy-1-(2-methylbuta-2,3-dienyl)cyclohexyl]ethanone
CID 102051002
1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone
CID 102411826
3-Hydroxy-2-methyl-2-(4-methylpent-3-enyl)cyclohexan-1-one
CID 129861561
(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130929101
(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one
CID 134993126

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one (CID 91885679) is cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one is C=C[C@]1(C)C(=O)CCC[C@@H]1O.
What is the InChIKey of cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one?
The InChIKey is ZPMVXOHASADDKP-CBAPKCEASA-N. The full InChI is InChI=1S/C9H14O2/c1-3-9(2)7(10)5-4-6-8(9)11/h3,7,10H,1,4-6H2,2H3/t7-,9-/m0/s1.
What are the key properties of cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one?
cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-ethenyl-3-hydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 91885679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).