3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one

C14H22N2O — CID 13382628

IUPAC3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one
SMILESCC(C)=CCCC(C)CC(=O)c1nccn1C
InChIInChI=1S/C14H22N2O/c1-11(2)6-5-7-12(3)10-13(17)14-15-8-9-16(14)4/h6,8-9,12H,5,7,10H2,1-4H3
InChIKeyXQWYRRNARONTHS-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.38
Rot. Bonds6

About 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one

3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one (PubChem CID 13382628) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one.

Molecular Properties

Compound Name3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one
PubChem CID13382628
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one
SMILESCC(C)=CCCC(C)CC(=O)c1nccn1C
InChIInChI=1S/C14H22N2O/c1-11(2)6-5-7-12(3)10-13(17)14-15-8-9-16(14)4/h6,8-9,12H,5,7,10H2,1-4H3
InChIKeyXQWYRRNARONTHS-UHFFFAOYSA-N
XLogP3.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one?
The IUPAC name of 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one (CID 13382628) is 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one.
What is the SMILES notation for 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one?
The canonical SMILES for 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one is CC(C)=CCCC(C)CC(=O)c1nccn1C.
What is the InChIKey of 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one?
The InChIKey is XQWYRRNARONTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-11(2)6-5-7-12(3)10-13(17)14-15-8-9-16(14)4/h6,8-9,12H,5,7,10H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one?
3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-one is sourced from PubChem (CID 13382628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).