2-(3-methylbut-3-enyl)cyclohexan-1-one

C11H18O — CID 11217447

IUPAC2-(3-methylbut-3-enyl)cyclohexan-1-one
SMILESC=C(C)CCC1CCCCC1=O
InChIInChI=1S/C11H18O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h10H,1,3-8H2,2H3
InChIKeyYJNOZWYTGOITSF-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.10
Rot. Bonds3

About 2-(3-methylbut-3-enyl)cyclohexan-1-one

2-(3-methylbut-3-enyl)cyclohexan-1-one (PubChem CID 11217447) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-(3-methylbut-3-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3-methylbut-3-enyl)cyclohexan-1-one
PubChem CID11217447
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-(3-methylbut-3-enyl)cyclohexan-1-one
SMILESC=C(C)CCC1CCCCC1=O
InChIInChI=1S/C11H18O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h10H,1,3-8H2,2H3
InChIKeyYJNOZWYTGOITSF-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.10
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 2-(3-methylbut-3-enyl)cyclohexan-1-one?
The IUPAC name of 2-(3-methylbut-3-enyl)cyclohexan-1-one (CID 11217447) is 2-(3-methylbut-3-enyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3-methylbut-3-enyl)cyclohexan-1-one?
The canonical SMILES for 2-(3-methylbut-3-enyl)cyclohexan-1-one is C=C(C)CCC1CCCCC1=O.
What is the InChIKey of 2-(3-methylbut-3-enyl)cyclohexan-1-one?
The InChIKey is YJNOZWYTGOITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h10H,1,3-8H2,2H3.
What are the key properties of 2-(3-methylbut-3-enyl)cyclohexan-1-one?
2-(3-methylbut-3-enyl)cyclohexan-1-one has a molecular weight of 166.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enyl)cyclohexan-1-one is sourced from PubChem (CID 11217447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).