3,3-dimethyl-5-prop-2-enylcyclohexan-1-one

C11H18O — CID 130030499

IUPAC3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O/c1-4-5-9-6-10(12)8-11(2,3)7-9/h4,9H,1,5-8H2,2-3H3
InChIKeyQKTJKOYPUFPKAA-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds2

About 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one

3,3-dimethyl-5-prop-2-enylcyclohexan-1-one (PubChem CID 130030499) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
PubChem CID130030499
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O/c1-4-5-9-6-10(12)8-11(2,3)7-9/h4,9H,1,5-8H2,2-3H3
InChIKeyQKTJKOYPUFPKAA-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one (CID 130030499) is 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one is C=CCC1CC(=O)CC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one?
The InChIKey is QKTJKOYPUFPKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-4-5-9-6-10(12)8-11(2,3)7-9/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one?
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 130030499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).