1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one

C13H24O2 — CID 79396137

IUPAC1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
SMILESCCC1CCCC(OCC(=O)C(C)C)C1
InChIInChI=1S/C13H24O2/c1-4-11-6-5-7-12(8-11)15-9-13(14)10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyXXZZAJNKVLMGBZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one

1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one (PubChem CID 79396137) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
PubChem CID79396137
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
SMILESCCC1CCCC(OCC(=O)C(C)C)C1
InChIInChI=1S/C13H24O2/c1-4-11-6-5-7-12(8-11)15-9-13(14)10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyXXZZAJNKVLMGBZ-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-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-cyclobutyloxy-3-methylbutan-2-one
CID 79396416
1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one
CID 79396046
(3S)-1-ethoxy-3-ethylcyclohexane
CID 144585145
(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
trans-(1S,3S)-1-ethyl-3-propan-2-yloxycyclohexane
CID 177191810
3-(3-ethylcyclohexyl)oxyprop-1-en-2-yl-trifluoroboranuide
CID 106746794
3-methyl-1-(oxan-4-yloxy)butan-2-one
CID 79396131
trans-(1S,3S)-1-ethyl-3-[3-(4-methoxycyclohexyl)butoxy]cyclohexane
CID 139373417
N-ethyl-N-(3-methylbutan-2-yl)-2-(3-methylcyclohexyl)oxyacetamide
CID 86941609
cis-(1S,3S)-1-ethoxy-3-(2-methylpropyl)cyclohexane
CID 10261806
2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid
CID 77101806
3-(3-ethylcyclohexyl)-4-methylpentan-2-one
CID 79417882

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one?
The IUPAC name of 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one (CID 79396137) is 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one?
The canonical SMILES for 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one is CCC1CCCC(OCC(=O)C(C)C)C1.
What is the InChIKey of 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one?
The InChIKey is XXZZAJNKVLMGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-11-6-5-7-12(8-11)15-9-13(14)10(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one?
1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one is sourced from PubChem (CID 79396137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).