4-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C11H16O — CID 13213616

IUPAC4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1C=CC(=O)CC1
InChIInChI=1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h3,5,7,10H,4,6,8H2,1-2H3
InChIKeyZMLBPNWFFDAOBW-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds2

About 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one

4-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 13213616) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID13213616
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1C=CC(=O)CC1
InChIInChI=1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h3,5,7,10H,4,6,8H2,1-2H3
InChIKeyZMLBPNWFFDAOBW-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 13213616) is 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one is CC(C)=CCC1C=CC(=O)CC1.
What is the InChIKey of 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is ZMLBPNWFFDAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h3,5,7,10H,4,6,8H2,1-2H3.
What are the key properties of 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
4-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 13213616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).