4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one

C12H20O2 — CID 15858146

IUPAC4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one
SMILESC=C[C@@]1(O)CCCC[C@@H]1CCC(C)=O
InChIInChI=1S/C12H20O2/c1-3-12(14)9-5-4-6-11(12)8-7-10(2)13/h3,11,14H,1,4-9H2,2H3/t11-,12-/m1/s1
InChIKeyBLZZUAFHHHFXHI-VXGBXAGGSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds4

About 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one

4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one (PubChem CID 15858146) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one
PubChem CID15858146
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one
SMILESC=C[C@@]1(O)CCCC[C@@H]1CCC(C)=O
InChIInChI=1S/C12H20O2/c1-3-12(14)9-5-4-6-11(12)8-7-10(2)13/h3,11,14H,1,4-9H2,2H3/t11-,12-/m1/s1
InChIKeyBLZZUAFHHHFXHI-VXGBXAGGSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
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

1-[(1S,2R,3R,6S)-2-ethenyl-3-hydroxy-3-methyl-6-propan-2-ylcyclohexyl]propan-2-one
CID 21580082
(3S,6S)-3-[(1R,2R)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one
CID 162917690
(3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one
CID 162917691
4-(2-Ethenyl-2-hydroperoxycyclohexyl)butan-2-one
CID 13428072
cis-(2R,3S)-2-but-3-en-2-yl-2-hydroxy-3-methylcyclohexan-1-one
CID 14470982
cis-(2S,3S)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 134931117
10-Ethenyl-10-hydroxyspiro[4.5]decan-6-one
CID 155931172
5-Ethenyl-5-hydroxyspiro[5.5]undecan-1-one
CID 155931278
3-Hydroxy-2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 155931426
3-Ethenyl-3-hydroxy-2-methylcyclohexan-1-one
CID 155931588
3-Ethenyl-3-hydroxy-2-prop-2-enylcyclohexan-1-one
CID 155931589
3-Ethenyl-3-hydroxy-2,2-dimethylcyclohexan-1-one
CID 155932976

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one?
The IUPAC name of 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one (CID 15858146) is 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one is C=C[C@@]1(O)CCCC[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one?
The InChIKey is BLZZUAFHHHFXHI-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-12(14)9-5-4-6-11(12)8-7-10(2)13/h3,11,14H,1,4-9H2,2H3/t11-,12-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one?
4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-ethenyl-2-hydroxycyclohexyl]butan-2-one is sourced from PubChem (CID 15858146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).