1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one

C14H26O2 — CID 116707440

IUPAC1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C14H26O2/c1-5-13(16-6-2)14(15)12-8-7-10(3)11(4)9-12/h10-13H,5-9H2,1-4H3
InChIKeyPFJPBMGLRAKUAB-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.44
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one

1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one (PubChem CID 116707440) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one
PubChem CID116707440
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C14H26O2/c1-5-13(16-6-2)14(15)12-8-7-10(3)11(4)9-12/h10-13H,5-9H2,1-4H3
InChIKeyPFJPBMGLRAKUAB-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one
CID 164654164
3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one
CID 116612177
2-(3,4-dimethylcyclohexyl)oxybutanehydrazide
CID 64739542
1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one
CID 114975406
2-ethoxybutanoyl 2-ethoxybutanoate
CID 87083983
2-cyclopropyl-2-ethoxy-1-(4-methylcyclohexyl)ethanone
CID 116709436
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
ethyl 2-(3-methylcyclopentanecarbonyl)butanoate
CID 65413196
1-(3,4-dimethylcyclohexyl)-2-methoxy-2-methylbutan-1-one
CID 116746737
2-ethoxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116710014
4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid
CID 70836224

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one (CID 116707440) is 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one is CCOC(CC)C(=O)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one?
The InChIKey is PFJPBMGLRAKUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-13(16-6-2)14(15)12-8-7-10(3)11(4)9-12/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one?
1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one has a molecular weight of 226.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one is sourced from PubChem (CID 116707440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).