3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one

C12H22O2 — CID 165491247

IUPAC3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
SMILESCCC(C)OC1CC(=O)CCC1(C)C
InChIInChI=1S/C12H22O2/c1-5-9(2)14-11-8-10(13)6-7-12(11,3)4/h9,11H,5-8H2,1-4H3
InChIKeyAMNPPUYPSZNANK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds3

About 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one

3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one (PubChem CID 165491247) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
PubChem CID165491247
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
SMILESCCC(C)OC1CC(=O)CCC1(C)C
InChIInChI=1S/C12H22O2/c1-5-9(2)14-11-8-10(13)6-7-12(11,3)4/h9,11H,5-8H2,1-4H3
InChIKeyAMNPPUYPSZNANK-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-2,2-dimethylcyclobutan-1-one
CID 66368280
1-butan-2-yloxyspiro[3.6]decan-3-one
CID 66368076
2-bromo-4-butan-2-yloxy-1,1-dimethylcyclobutane
CID 66343685
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
CID 165496997
4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one
CID 165496437
4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one
CID 165491243
2-ethyl-2-methyl-3-(4-methylpentan-2-yloxy)cyclobutan-1-one
CID 66366398
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
2,2-diethyl-3-pentan-2-yloxycyclobutan-1-one
CID 102988603
4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
CID 13166107
cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
CID 118663309
6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 123620092

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one?
The IUPAC name of 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one (CID 165491247) is 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one is CCC(C)OC1CC(=O)CCC1(C)C.
What is the InChIKey of 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one?
The InChIKey is AMNPPUYPSZNANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-9(2)14-11-8-10(13)6-7-12(11,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one?
3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 165491247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).