1-cyclohexyl-3-hydroxyprop-2-en-1-one

C9H14O2 — CID 76951494

IUPAC1-cyclohexyl-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)C1CCCCC1
InChIInChI=1S/C9H14O2/c10-7-6-9(11)8-4-2-1-3-5-8/h6-8,10H,1-5H2
InChIKeyMEDOVTJJBRSVKD-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds2

About 1-cyclohexyl-3-hydroxyprop-2-en-1-one

1-cyclohexyl-3-hydroxyprop-2-en-1-one (PubChem CID 76951494) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-cyclohexyl-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-hydroxyprop-2-en-1-one
PubChem CID76951494
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-cyclohexyl-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)C1CCCCC1
InChIInChI=1S/C9H14O2/c10-7-6-9(11)8-4-2-1-3-5-8/h6-8,10H,1-5H2
InChIKeyMEDOVTJJBRSVKD-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate
CID 76951495
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(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium
CID 171762262
(E)-1-cyclobutyl-3-(dimethylamino)prop-2-en-1-one
CID 131242801
4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid
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3-(4-bromophenyl)-1-cyclohexylprop-2-en-1-one
CID 4000745
(E)-1-cyclohexylnon-2-en-1-one
CID 101268204
1-cyclohexyl-3-[[(E)-3-cyclopentyl-3-oxoprop-1-enyl]-methylamino]propan-1-one
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1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
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4-prop-2-enoylcycloundecane-1-carboxylic acid
CID 167291124
cyclotetracosanecarboxylic acid
CID 176986816

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-hydroxyprop-2-en-1-one?
The IUPAC name of 1-cyclohexyl-3-hydroxyprop-2-en-1-one (CID 76951494) is 1-cyclohexyl-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for 1-cyclohexyl-3-hydroxyprop-2-en-1-one?
The canonical SMILES for 1-cyclohexyl-3-hydroxyprop-2-en-1-one is O=C(C=CO)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-hydroxyprop-2-en-1-one?
The InChIKey is MEDOVTJJBRSVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-7-6-9(11)8-4-2-1-3-5-8/h6-8,10H,1-5H2.
What are the key properties of 1-cyclohexyl-3-hydroxyprop-2-en-1-one?
1-cyclohexyl-3-hydroxyprop-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 76951494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).