5-butyl-3,3-dimethylcyclohexan-1-one

C12H22O — CID 12724545

IUPAC5-butyl-3,3-dimethylcyclohexan-1-one
SMILESCCCCC1CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H22O/c1-4-5-6-10-7-11(13)9-12(2,3)8-10/h10H,4-9H2,1-3H3
InChIKeyASIOMLZOLVBKAC-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds3

About 5-butyl-3,3-dimethylcyclohexan-1-one

5-butyl-3,3-dimethylcyclohexan-1-one (PubChem CID 12724545) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-butyl-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-butyl-3,3-dimethylcyclohexan-1-one
PubChem CID12724545
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name5-butyl-3,3-dimethylcyclohexan-1-one
SMILESCCCCC1CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H22O/c1-4-5-6-10-7-11(13)9-12(2,3)8-10/h10H,4-9H2,1-3H3
InChIKeyASIOMLZOLVBKAC-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-butyl-3,3-dimethylcyclohexan-1-one (CID 12724545) is 5-butyl-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-butyl-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-butyl-3,3-dimethylcyclohexan-1-one is CCCCC1CC(=O)CC(C)(C)C1.
What is the InChIKey of 5-butyl-3,3-dimethylcyclohexan-1-one?
The InChIKey is ASIOMLZOLVBKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-5-6-10-7-11(13)9-12(2,3)8-10/h10H,4-9H2,1-3H3.
What are the key properties of 5-butyl-3,3-dimethylcyclohexan-1-one?
5-butyl-3,3-dimethylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 12724545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).