2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one

C16H30O2 — CID 139428026

IUPAC2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one
SMILESCC(C)(C)OCC1CCCC(C(=O)C(C)(C)C)C1
InChIInChI=1S/C16H30O2/c1-15(2,3)14(17)13-9-7-8-12(10-13)11-18-16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyKOYRCUMVVQIABG-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.22
Rot. Bonds3

About 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one

2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one (PubChem CID 139428026) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one
PubChem CID139428026
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one
SMILESCC(C)(C)OCC1CCCC(C(=O)C(C)(C)C)C1
InChIInChI=1S/C16H30O2/c1-15(2,3)14(17)13-9-7-8-12(10-13)11-18-16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyKOYRCUMVVQIABG-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-3-[(2-methylpropan-2-yl)oxymethyl]cyclohexan-1-amine
CID 155794064
1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
CID 138498595
2,2-dimethyl-1-(3-propanoylcyclohexyl)propan-1-one
CID 166711162
tert-butyl 3-(3-iodopropoxymethyl)cyclohexane-1-carboxylate
CID 134353158
2,2-dimethyl-1-(3-nitrosocyclohexyl)propan-1-one
CID 163399683
1-(3-ethylcyclohexyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566302
1-[3-(difluoromethyl)cyclohexyl]-2,2-dimethylpropan-1-one
CID 176833501
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
1-cyclobutyl-2-ethoxy-2-methylpropan-1-one
CID 116710085
N-[4-(2,2-dimethylpropanoyl)cyclohexyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 172516053
1-(3-aminocyclobutyl)-2,2-dimethylpropan-1-one
CID 116917647
1-(3-ethylcyclohexyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456180

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one (CID 139428026) is 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one is CC(C)(C)OCC1CCCC(C(=O)C(C)(C)C)C1.
What is the InChIKey of 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one?
The InChIKey is KOYRCUMVVQIABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-15(2,3)14(17)13-9-7-8-12(10-13)11-18-16(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one?
2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one has a molecular weight of 254.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 139428026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).