5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one

C13H24O2 — CID 123778873

IUPAC5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one
SMILESCOCC(=O)CC(C)(C)C(C)C1CCC1
InChIInChI=1S/C13H24O2/c1-10(11-6-5-7-11)13(2,3)8-12(14)9-15-4/h10-11H,5-9H2,1-4H3
InChIKeyNKYPDYSDHANGNX-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.05
Rot. Bonds6

About 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one

5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one (PubChem CID 123778873) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one.

Molecular Properties

Compound Name5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one
PubChem CID123778873
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one
SMILESCOCC(=O)CC(C)(C)C(C)C1CCC1
InChIInChI=1S/C13H24O2/c1-10(11-6-5-7-11)13(2,3)8-12(14)9-15-4/h10-11H,5-9H2,1-4H3
InChIKeyNKYPDYSDHANGNX-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentylethyl 2-methoxyacetate
CID 566178
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
N-[(1S)-1-cyclopentylethyl]-2-methoxyacetamide
CID 81391061
1-methoxy-4,5,5-trimethylhexan-2-one
CID 115783352
1-cyclohexyloxy-4,4-dimethylpentan-2-one
CID 174714490
methyl 2-methyl-2-[(4-propan-2-ylcycloheptyl)amino]propanoate
CID 65086625
methyl 2-methyl-2-[(3-propan-2-ylcyclohexyl)amino]propanoate
CID 107448178
3-[(2-methoxyacetyl)amino]cyclohexane-1-carboxamide
CID 175888912
ethyl 3-(cyclobutylamino)-2-methylpropanoate
CID 62415345
2-methoxy-1-[4-(propan-2-ylamino)piperidin-1-yl]ethanone
CID 43747632
1-(2-ethylcyclohexyl)-3-methoxypropan-2-one
CID 79417158
2-(3-methoxycyclohexyl)propanoic acid
CID 79418099

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one?
The IUPAC name of 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one (CID 123778873) is 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one.
What is the SMILES notation for 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one?
The canonical SMILES for 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one is COCC(=O)CC(C)(C)C(C)C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one?
The InChIKey is NKYPDYSDHANGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-10(11-6-5-7-11)13(2,3)8-12(14)9-15-4/h10-11H,5-9H2,1-4H3.
What are the key properties of 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one?
5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-methoxy-4,4-dimethylhexan-2-one is sourced from PubChem (CID 123778873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).