3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one

C11H16O — CID 14758487

IUPAC3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1=C(C)CCC1=O
InChIInChI=1S/C11H16O/c1-8(2)4-6-10-9(3)5-7-11(10)12/h4H,5-7H2,1-3H3
InChIKeyCLYICGOQOVMKBS-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.02
Rot. Bonds2

About 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one

3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one (PubChem CID 14758487) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one
PubChem CID14758487
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1=C(C)CCC1=O
InChIInChI=1S/C11H16O/c1-8(2)4-6-10-9(3)5-7-11(10)12/h4H,5-7H2,1-3H3
InChIKeyCLYICGOQOVMKBS-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.02
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-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The IUPAC name of 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one (CID 14758487) is 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one is CC(C)=CCC1=C(C)CCC1=O.
What is the InChIKey of 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The InChIKey is CLYICGOQOVMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-8(2)4-6-10-9(3)5-7-11(10)12/h4H,5-7H2,1-3H3.
What are the key properties of 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one has a molecular weight of 164.25 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 14758487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).