2-butyl-3,5,5-trimethylcyclohex-2-en-1-one

C13H22O — CID 4100747

IUPAC2-butyl-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCCCC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C13H22O/c1-5-6-7-11-10(2)8-13(3,4)9-12(11)14/h5-9H2,1-4H3
InChIKeyQHQSVMOJQYNXSO-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds3

About 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one

2-butyl-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 4100747) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-butyl-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID4100747
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-butyl-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCCCC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C13H22O/c1-5-6-7-11-10(2)8-13(3,4)9-12(11)14/h5-9H2,1-4H3
InChIKeyQHQSVMOJQYNXSO-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one (CID 4100747) is 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one is CCCCC1=C(C)CC(C)(C)CC1=O.
What is the InChIKey of 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is QHQSVMOJQYNXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-5-6-7-11-10(2)8-13(3,4)9-12(11)14/h5-9H2,1-4H3.
What are the key properties of 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one?
2-butyl-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 4100747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).