1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one

C12H20O2 — CID 103457687

IUPAC1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)C(O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-9(2)8-11(13)12(14)10-6-4-3-5-7-10/h10,12,14H,1,3-8H2,2H3
InChIKeyWJVKJVWDUCMXMS-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds4

About 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one

1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one (PubChem CID 103457687) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one
PubChem CID103457687
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)C(O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-9(2)8-11(13)12(14)10-6-4-3-5-7-10/h10,12,14H,1,3-8H2,2H3
InChIKeyWJVKJVWDUCMXMS-UHFFFAOYSA-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

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CID 115817273
1-cyclohexyl-1-hydroxy-3-propan-2-yloxypropan-2-one
CID 103457527
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
1,4-dicyclohexyl-1-hydroxybutan-2-one
CID 114191974
1-cyclohexyl-1-hydroxy-4-methylheptan-2-one
CID 103457590
(2R)-2-cycloheptyl-2-hydroxyacetic acid
CID 158640375
N-(1-cyclohexylethyl)-3-methylbut-3-en-1-amine
CID 114449114
(2E)-1-cyclohexyl-2-ethyl-3,4-dimethylpenta-2,4-dien-1-ol
CID 132529865
N-[(1S)-1-cycloheptylethyl]-3-methylbut-3-en-1-amine
CID 104929557
1-cyclohexyl-1-hydroxynon-8-en-2-one
CID 107008454
2-cyclohexyl-2-hydroxyacetyl chloride
CID 87847920
1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
CID 79179966

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one?
The IUPAC name of 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one (CID 103457687) is 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one?
The canonical SMILES for 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one is C=C(C)CC(=O)C(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one?
The InChIKey is WJVKJVWDUCMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)8-11(13)12(14)10-6-4-3-5-7-10/h10,12,14H,1,3-8H2,2H3.
What are the key properties of 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one?
1-cyclohexyl-1-hydroxy-4-methylpent-4-en-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 1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one is sourced from PubChem (CID 103457687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).