1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one

C13H20O2 — CID 103450893

IUPAC1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1(O)CCC(C)CC1
InChIInChI=1S/C13H20O2/c1-3-4-5-6-12(14)13(15)9-7-11(2)8-10-13/h1,11,15H,4-10H2,2H3
InChIKeyVZSIMZUYEGZSON-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.30
Rot. Bonds4

About 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one

1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one (PubChem CID 103450893) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one
PubChem CID103450893
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1(O)CCC(C)CC1
InChIInChI=1S/C13H20O2/c1-3-4-5-6-12(14)13(15)9-7-11(2)8-10-13/h1,11,15H,4-10H2,2H3
InChIKeyVZSIMZUYEGZSON-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-hydroxy-4-methylcyclohexyl)hex-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

(+)-4-Hydroxy-p-menth-3-one
CID 12608339
2-Hydroxy-2-methyl-5-propan-2-ylcyclohexan-1-one
CID 68350510
1-Acetyl-4-t-butylcyclohexanol
CID 15638557
4,4,4-Trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one
CID 103450752
5,5,5-Trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one
CID 103450928
1-Cyclohexyl-2-hydroxy-2-methylbutan-1-one
CID 10954214
trans-(2R,5R)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 12608341
1-(1-Hydroxycyclohexyl)-2-methylpropan-1-one
CID 13183559
1-Cyclohexyl-2-hydroxy-2-methylpropan-1-one
CID 23508650
cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 42613959
1-(1-Hydroxy-4-methylcyclohexyl)ethanone
CID 54078464
1-(1-Hydroxy-4-propan-2-ylcyclohexyl)ethanone
CID 57639362

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one?
The IUPAC name of 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one (CID 103450893) is 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one.
What is the SMILES notation for 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one?
The canonical SMILES for 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one is C#CCCCC(=O)C1(O)CCC(C)CC1.
What is the InChIKey of 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one?
The InChIKey is VZSIMZUYEGZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-5-6-12(14)13(15)9-7-11(2)8-10-13/h1,11,15H,4-10H2,2H3.
What are the key properties of 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one?
1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one is sourced from PubChem (CID 103450893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).