(4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one

C11H16N2O — CID 135045277

IUPAC(4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one
SMILESCC(=O)C[C@@H](C=C(C)C)c1ncc[nH]1
InChIInChI=1S/C11H16N2O/c1-8(2)6-10(7-9(3)14)11-12-4-5-13-11/h4-6,10H,7H2,1-3H3,(H,12,13)/t10-/m1/s1
InChIKeyBDHIEHBIMLJIGT-SNVBAGLBSA-N
MW192.26 g/mol
LogP2.44
Rot. Bonds4

About (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one

(4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one (PubChem CID 135045277) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name(4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one
PubChem CID135045277
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one
SMILESCC(=O)C[C@@H](C=C(C)C)c1ncc[nH]1
InChIInChI=1S/C11H16N2O/c1-8(2)6-10(7-9(3)14)11-12-4-5-13-11/h4-6,10H,7H2,1-3H3,(H,12,13)/t10-/m1/s1
InChIKeyBDHIEHBIMLJIGT-SNVBAGLBSA-N
XLogP2.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Subsituted 1H-imidazole, 23
CID 57339816
2-Subsituted 1H-imidazole, 26
CID 57339817
3-(1H-imidazol-2-yl)cyclobutan-1-one hydrochloride
CID 136574229
(1H-imidazol-2-ylmethyl){[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}methylamine
CID 50963651
(4S)-6-methyl-4-(1-methylimidazol-2-yl)hept-5-en-2-one
CID 102311261
3-(1H-imidazol-2-yl)cyclobutan-1-one
CID 136574230
1-(1H-imidazol-2-yl)pent-4-en-1-one
CID 549423
1-(1H-imidazol-2-yl)-4,4-dimethylhex-5-en-1-one
CID 12463026
2-cyclohex-2-en-1-yl-1H-imidazole
CID 12622730
5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320072
5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320225
2-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320299

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one?
The IUPAC name of (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one (CID 135045277) is (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one.
What is the SMILES notation for (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one?
The canonical SMILES for (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one is CC(=O)C[C@@H](C=C(C)C)c1ncc[nH]1.
What is the InChIKey of (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one?
The InChIKey is BDHIEHBIMLJIGT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16N2O/c1-8(2)6-10(7-9(3)14)11-12-4-5-13-11/h4-6,10H,7H2,1-3H3,(H,12,13)/t10-/m1/s1.
What are the key properties of (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one?
(4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1H-imidazol-2-yl)-6-methylhept-5-en-2-one is sourced from PubChem (CID 135045277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).