1-cyclohexyl-4,4-diethoxybutan-1-one

C14H26O3 — CID 559186

IUPAC1-cyclohexyl-4,4-diethoxybutan-1-one
SMILESCCOC(CCC(=O)C1CCCCC1)OCC
InChIInChI=1S/C14H26O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h12,14H,3-11H2,1-2H3
InChIKeyYROGSDUHVYDAAA-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.32
Rot. Bonds8

About 1-cyclohexyl-4,4-diethoxybutan-1-one

1-cyclohexyl-4,4-diethoxybutan-1-one (PubChem CID 559186) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-cyclohexyl-4,4-diethoxybutan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4,4-diethoxybutan-1-one
PubChem CID559186
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-cyclohexyl-4,4-diethoxybutan-1-one
SMILESCCOC(CCC(=O)C1CCCCC1)OCC
InChIInChI=1S/C14H26O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h12,14H,3-11H2,1-2H3
InChIKeyYROGSDUHVYDAAA-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-4,4-diethoxybutan-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

2-(2,2-Diethoxyethyl)cyclohexanone
CID 568502
3-(1,3-Dioxan-2-yl)cyclohexanone
CID 14388142
2-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 10774339
2-(Dimethoxymethyl)cyclohexan-1-one
CID 10931885
2-(Diethoxymethyl)cyclohexan-1-one
CID 10943510
Butyl 4-cyclohexyl-4-oxobutanoate
CID 54430098
1-Cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one
CID 102370090
Ethyl 4-cyclohexyl-4-oxobutanoate
CID 557942
1-Cyclohexyl-2,2-diethoxyethanone
CID 10488828
3-(2,2-Dimethoxyethyl)octan-2-one
CID 25062093
4-[2-(1,3-Dioxan-2-yl)ethyl]cyclohexan-1-one
CID 53786374
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 11183218

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4,4-diethoxybutan-1-one?
The IUPAC name of 1-cyclohexyl-4,4-diethoxybutan-1-one (CID 559186) is 1-cyclohexyl-4,4-diethoxybutan-1-one.
What is the SMILES notation for 1-cyclohexyl-4,4-diethoxybutan-1-one?
The canonical SMILES for 1-cyclohexyl-4,4-diethoxybutan-1-one is CCOC(CCC(=O)C1CCCCC1)OCC.
What is the InChIKey of 1-cyclohexyl-4,4-diethoxybutan-1-one?
The InChIKey is YROGSDUHVYDAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-cyclohexyl-4,4-diethoxybutan-1-one?
1-cyclohexyl-4,4-diethoxybutan-1-one has a molecular weight of 242.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4,4-diethoxybutan-1-one is sourced from PubChem (CID 559186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).