1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone

C12H20O2 — CID 135040615

IUPAC1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone
SMILESCC(=O)[C@]1(O)C[C@H](C)CCC1=C(C)C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11,14)10(4)13/h9,14H,5-7H2,1-4H3/t9-,12-/m1/s1
InChIKeyNREOKVPALSAZOT-BXKDBHETSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds1

About 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone

1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone (PubChem CID 135040615) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone
PubChem CID135040615
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone
SMILESCC(=O)[C@]1(O)C[C@H](C)CCC1=C(C)C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11,14)10(4)13/h9,14H,5-7H2,1-4H3/t9-,12-/m1/s1
InChIKeyNREOKVPALSAZOT-BXKDBHETSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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'}

Analyze 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone with MolForge

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Related Compounds

1-Hydroxy-3-prop-1-en-2-ylbicyclo[3.3.1]non-2-en-9-one
CID 102373500
1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 101267963
1-[(1R,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone
CID 135014157
Cyclohexanol, 1-acetyl-2-ethylidene-
CID 5371435
1-Hydroxybicyclo[3.3.1]non-2-en-9-one
CID 72819414
3-Cyclohex-1-enyl-3-hydroxy-butan-2-one
CID 16126017
1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone
CID 58215499
(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohept-3-en-1-one
CID 135139711
(2R)-2-ethyl-2-hydroxy-3,4-dimethylcyclohex-3-en-1-one
CID 135139722
(1S,5S)-1-hydroxybicyclo[3.3.1]non-2-en-9-one
CID 11367097
2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid
CID 15541901
2-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-one
CID 16043732

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone?
The IUPAC name of 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone (CID 135040615) is 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone is CC(=O)[C@]1(O)C[C@H](C)CCC1=C(C)C.
What is the InChIKey of 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone?
The InChIKey is NREOKVPALSAZOT-BXKDBHETSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11,14)10(4)13/h9,14H,5-7H2,1-4H3/t9-,12-/m1/s1.
What are the key properties of 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone?
1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone has a molecular weight of 196.29 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone is sourced from PubChem (CID 135040615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).