(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one

C12H18N2O — CID 102311261

IUPAC(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one
SMILESCC(=O)C[C@@H](C=C(C)C)c1nccn1C
InChIInChI=1S/C12H18N2O/c1-9(2)7-11(8-10(3)15)12-13-5-6-14(12)4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
InChIKeyJQGNLKDTTKDFKJ-LLVKDONJSA-N
MW206.29 g/mol
LogP2.45
Rot. Bonds4

About (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one

(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one (PubChem CID 102311261) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one.

Molecular Properties

Compound Name(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one
PubChem CID102311261
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one
SMILESCC(=O)C[C@@H](C=C(C)C)c1nccn1C
InChIInChI=1S/C12H18N2O/c1-9(2)7-11(8-10(3)15)12-13-5-6-14(12)4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
InChIKeyJQGNLKDTTKDFKJ-LLVKDONJSA-N
XLogP2.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-1-yl)-2-methylcyclopent-2-enone
CID 24746762
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CID 14062681
4-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 58664383
3-methyl-1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758001
1-(1-methyl-1H-imidazol-2-yl)heptadec-8-en-1-one
CID 44589264
1-(3,7-Dimethyloct-6-en-1-yl)-1H-imidazole
CID 71367182
N-[2-(1H-imidazol-1-yl)ethyl]-N-methylcyclopent-3-ene-1-carboxamide
CID 124209502
3-[(2z)-2-t-Butyl-5,5-dimethyl-4-oxohex-2-en-1-yl]-1-methyl-1h-imidazol-3-ium bromide
CID 129877856
(4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one
CID 135045277
(4R,5R)-5-methyl-4-(1-methylimidazole-2-carbonyl)cyclopentene-1-carbonitrile
CID 162413715
1-Imidazol-1-yl-6-methylhept-5-en-1-one
CID 164676310
(3R)-2-cyclohepta-2,4,6-trien-1-yl-3-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 177698886

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one?
The IUPAC name of (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one (CID 102311261) is (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one.
What is the SMILES notation for (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one?
The canonical SMILES for (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one is CC(=O)C[C@@H](C=C(C)C)c1nccn1C.
What is the InChIKey of (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one?
The InChIKey is JQGNLKDTTKDFKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9(2)7-11(8-10(3)15)12-13-5-6-14(12)4/h5-7,11H,8H2,1-4H3/t11-/m1/s1.
What are the key properties of (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one?
(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one is sourced from PubChem (CID 102311261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).