1-cyclohexylhex-5-yn-1-one

C12H18O — CID 10354296

IUPAC1-cyclohexylhex-5-yn-1-one
SMILESC#CCCCC(=O)C1CCCCC1
InChIInChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h1,11H,3-10H2
InChIKeyCAADVENHMMKKTH-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.94
Rot. Bonds4

About 1-cyclohexylhex-5-yn-1-one

1-cyclohexylhex-5-yn-1-one (PubChem CID 10354296) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-cyclohexylhex-5-yn-1-one.

Molecular Properties

Compound Name1-cyclohexylhex-5-yn-1-one
PubChem CID10354296
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-cyclohexylhex-5-yn-1-one
SMILESC#CCCCC(=O)C1CCCCC1
InChIInChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h1,11H,3-10H2
InChIKeyCAADVENHMMKKTH-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-cyclohexylhex-5-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cycloheptylpent-4-yn-1-one
CID 65398839
1-cyclooctyl-4-hydroxybutan-1-one
CID 134987719
CID 140659203
CID 140659203
1-(oxan-2-yl)hex-5-yn-1-one
CID 115798623
1,8-di(cyclobutyl)octane-1,8-dione
CID 70972585
1-cycloheptylpentan-1-one
CID 65399298
4-bromo-1-cyclohexylbutan-1-one;ethene
CID 20509826
4-cycloheptyl-4-oxobutanenitrile
CID 12585766
1-cyclohexyldecan-1-one
CID 63409715
7-amino-1-cyclopentylheptan-1-one
CID 116551360
1-cycloheptylbutan-1-one
CID 54353743
3-cycloheptyl-1-cyclopropylpropan-1-one
CID 82923813

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylhex-5-yn-1-one?
The IUPAC name of 1-cyclohexylhex-5-yn-1-one (CID 10354296) is 1-cyclohexylhex-5-yn-1-one.
What is the SMILES notation for 1-cyclohexylhex-5-yn-1-one?
The canonical SMILES for 1-cyclohexylhex-5-yn-1-one is C#CCCCC(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylhex-5-yn-1-one?
The InChIKey is CAADVENHMMKKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h1,11H,3-10H2.
What are the key properties of 1-cyclohexylhex-5-yn-1-one?
1-cyclohexylhex-5-yn-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylhex-5-yn-1-one is sourced from PubChem (CID 10354296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).