3-(4-hydroxybutyl)-2-methylcyclohexan-1-one

C11H20O2 — CID 573890

IUPAC3-(4-hydroxybutyl)-2-methylcyclohexan-1-one
SMILESCC1C(=O)CCCC1CCCCO
InChIInChI=1S/C11H20O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h9-10,12H,2-8H2,1H3
InChIKeyYPALGXOOHTYQNN-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.15
Rot. Bonds4

About 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one

3-(4-hydroxybutyl)-2-methylcyclohexan-1-one (PubChem CID 573890) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-2-methylcyclohexan-1-one
PubChem CID573890
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-(4-hydroxybutyl)-2-methylcyclohexan-1-one
SMILESCC1C(=O)CCCC1CCCCO
InChIInChI=1S/C11H20O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h9-10,12H,2-8H2,1H3
InChIKeyYPALGXOOHTYQNN-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Hydroxymethyl)-2-octanone
CID 62148
2-Nonanone, 3-(hydroxymethyl)-
CID 106823
4-Hydroxypiperitone
CID 525916
2-(3-Hydroxypropyl)cyclododecanone
CID 10130987
2-(3-Hydroxypropyl)cyclohexan-1-one
CID 12244234
3-Hydroxymegastigman-9-one
CID 91748727
29-Hydroxy-3,11-dimethyl-2-nonacosanone
CID 205990
trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
CID 14587390
4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-one
CID 16216868
1-hydroxy-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-one
CID 16216884
8-Hydroxy-2,6-dimethyloctan-3-one
CID 3019961
4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone
CID 131752728

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one?
The IUPAC name of 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one (CID 573890) is 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one?
The canonical SMILES for 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one is CC1C(=O)CCCC1CCCCO.
What is the InChIKey of 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one?
The InChIKey is YPALGXOOHTYQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h9-10,12H,2-8H2,1H3.
What are the key properties of 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one?
3-(4-hydroxybutyl)-2-methylcyclohexan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-2-methylcyclohexan-1-one is sourced from PubChem (CID 573890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).