1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone

C12H20O2 — CID 134930772

IUPAC1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone
SMILESC=CC1CCC[C@](C)(C(C)=O)[C@]1(C)O
InChIInChI=1S/C12H20O2/c1-5-10-7-6-8-11(3,9(2)13)12(10,4)14/h5,10,14H,1,6-8H2,2-4H3/t10?,11-,12-/m1/s1
InChIKeyMDZNYPGWCQNQKK-PQDIPPBSSA-N
MW196.29 g/mol
LogP2.32
Rot. Bonds2

About 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone

1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone (PubChem CID 134930772) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone
PubChem CID134930772
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone
SMILESC=CC1CCC[C@](C)(C(C)=O)[C@]1(C)O
InChIInChI=1S/C12H20O2/c1-5-10-7-6-8-11(3,9(2)13)12(10,4)14/h5,10,14H,1,6-8H2,2-4H3/t10?,11-,12-/m1/s1
InChIKeyMDZNYPGWCQNQKK-PQDIPPBSSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone?
The IUPAC name of 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone (CID 134930772) is 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone is C=CC1CCC[C@](C)(C(C)=O)[C@]1(C)O.
What is the InChIKey of 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone?
The InChIKey is MDZNYPGWCQNQKK-PQDIPPBSSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-10-7-6-8-11(3,9(2)13)12(10,4)14/h5,10,14H,1,6-8H2,2-4H3/t10?,11-,12-/m1/s1.
What are the key properties of 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone?
1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone has a molecular weight of 196.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-3-ethenyl-2-hydroxy-1,2-dimethylcyclohexyl]ethanone is sourced from PubChem (CID 134930772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).