3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one

C12H20O2 — CID 14357708

IUPAC3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1C(=O)CCCC1(C)C
InChIInChI=1S/C12H20O2/c1-9(13)6-7-10-11(14)5-4-8-12(10,2)3/h10H,4-8H2,1-3H3
InChIKeyFZERUMGLDNTEJZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds3

About 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one

3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 14357708) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID14357708
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1C(=O)CCCC1(C)C
InChIInChI=1S/C12H20O2/c1-9(13)6-7-10-11(14)5-4-8-12(10,2)3/h10H,4-8H2,1-3H3
InChIKeyFZERUMGLDNTEJZ-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one (CID 14357708) is 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CCC1C(=O)CCCC1(C)C.
What is the InChIKey of 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is FZERUMGLDNTEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)6-7-10-11(14)5-4-8-12(10,2)3/h10H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 14357708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).