1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one

C12H22O2 — CID 116709725

IUPAC1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)CC1CCC1)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-12(2,3)11(14-4)10(13)8-9-6-5-7-9/h9,11H,5-8H2,1-4H3
InChIKeySJCWVIAJYWCUQS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds4

About 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one

1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one (PubChem CID 116709725) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one
PubChem CID116709725
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one
SMILESCOC(C(=O)CC1CCC1)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-12(2,3)11(14-4)10(13)8-9-6-5-7-9/h9,11H,5-8H2,1-4H3
InChIKeySJCWVIAJYWCUQS-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclobutyl-3-methoxybutan-2-one
CID 79616644
1-cyclobutyl-2-methoxy-3,3-dimethylbutan-1-one
CID 116709506
3-cyclopentyl-1-cyclopropyl-1-methoxypropan-2-one
CID 116709029
methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate
CID 163507458
6-ethyl-3-methoxy-2,2-dimethyloctan-4-one
CID 116709581
5-methoxy-6,6-dimethyl-4-oxoheptanoic acid
CID 116728081
1-cyclopentyl-3-hydroxybutan-2-one
CID 103451317
3-(cyclopentylmethoxy)-2,2,6-trimethylheptan-4-one
CID 59143648
(3R)-3-amino-1-cyclohexyl-4-methylpentan-2-one
CID 58418389
(2R)-2-[(2-cyclobutylacetyl)amino]-3,3-dimethylbutanoic acid
CID 103162147
3-cyclobutyl-1-(cyclobutylmethylamino)-1-methylsulfanylpropan-2-one
CID 166946195
2-tert-butyl-N-(cyclobutylmethyl)-3,3-dimethylbutanamide
CID 146286386

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one (CID 116709725) is 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one is COC(C(=O)CC1CCC1)C(C)(C)C.
What is the InChIKey of 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one?
The InChIKey is SJCWVIAJYWCUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2,3)11(14-4)10(13)8-9-6-5-7-9/h9,11H,5-8H2,1-4H3.
What are the key properties of 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one?
1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 116709725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).