1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one

C15H28O2 — CID 116750112

IUPAC1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one
SMILESCCOC1(C(=O)CC(C)C)CCC(C)(C)CC1
InChIInChI=1S/C15H28O2/c1-6-17-15(13(16)11-12(2)3)9-7-14(4,5)8-10-15/h12H,6-11H2,1-5H3
InChIKeyPHEHGORPLSHFGJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.98
Rot. Bonds5

About 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one

1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one (PubChem CID 116750112) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one
PubChem CID116750112
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one
SMILESCCOC1(C(=O)CC(C)C)CCC(C)(C)CC1
InChIInChI=1S/C15H28O2/c1-6-17-15(13(16)11-12(2)3)9-7-14(4,5)8-10-15/h12H,6-11H2,1-5H3
InChIKeyPHEHGORPLSHFGJ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one
CID 116749440
1-(1-ethoxy-4,4-dimethylcyclohexyl)propan-1-one
CID 83226738
1-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methylhexan-1-one
CID 116750123
1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
CID 116750085
1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
CID 116749467
1-ethoxy-4,4-dimethyl-N'-(2-methylpropyl)cyclohexane-1-carboximidamide
CID 116780063
1-(1-ethoxycyclobutyl)-2-methylpropan-1-one
CID 176614668
1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 116750094
1-(1-ethoxycyclopentyl)-5-methylhexan-1-one
CID 116747883
1-(1-methoxy-4,4-dimethylcyclohexyl)-4-methylpentan-1-one
CID 116750172
1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047535
1-ethoxycyclopropane-1-carbonyl chloride
CID 45081272

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one?
The IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one (CID 116750112) is 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one is CCOC1(C(=O)CC(C)C)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one?
The InChIKey is PHEHGORPLSHFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-17-15(13(16)11-12(2)3)9-7-14(4,5)8-10-15/h12H,6-11H2,1-5H3.
What are the key properties of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one?
1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one has a molecular weight of 240.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one is sourced from PubChem (CID 116750112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).