(E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one

C12H18N2O — CID 46856540

IUPAC(E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one
SMILESCCCCC/C=C/C(=O)c1nccn1C
InChIInChI=1S/C12H18N2O/c1-3-4-5-6-7-8-11(15)12-13-9-10-14(12)2/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyTUQSJVVKYIVNRM-BQYQJAHWSA-N
MW206.29 g/mol
LogP2.74
Rot. Bonds6

About (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one

(E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one (PubChem CID 46856540) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one
PubChem CID46856540
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one
SMILESCCCCC/C=C/C(=O)c1nccn1C
InChIInChI=1S/C12H18N2O/c1-3-4-5-6-7-8-11(15)12-13-9-10-14(12)2/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyTUQSJVVKYIVNRM-BQYQJAHWSA-N
XLogP2.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(9z)-1-(1-Methyl-1h-imidazol-2-yl)octadec-9-en-1-one
CID 14062681
1-(1-methyl-1H-imidazol-2-yl)heptadec-8-en-1-one
CID 44589264
(E)-1-(1-Isopropyl-1H-imidazol-2-yl)but-2-en-1-one
CID 11499311
(e)-1-(1-Methyl-1h-imidazol-2-yl)but-2-en-1-one
CID 11845347
(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-penten-1-one
CID 46856541
(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-deutero-2-penten-1-one
CID 46856531
(E)-4-Methyl-1-(1-methyl-1H-imidazole-2-yl)-pent-2-en-1-one
CID 46856538
(E)-1-(1-methylimidazol-2-yl)dec-2-en-1-one
CID 132525010
(E)-4,4,4-trifluoro-1-(1-methylimidazol-2-yl)but-2-en-1-one
CID 122219467
(2R*,6R*)-2-allyl-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-6-methyl-1,2,3,6-tetrahydropyridine
CID 56871766
(Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one
CID 12769457
(Z)-4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one
CID 12769461

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one?
The IUPAC name of (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one (CID 46856540) is (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one is CCCCC/C=C/C(=O)c1nccn1C.
What is the InChIKey of (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one?
The InChIKey is TUQSJVVKYIVNRM-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-4-5-6-7-8-11(15)12-13-9-10-14(12)2/h7-10H,3-6H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one?
(E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one has a molecular weight of 206.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylimidazol-2-yl)oct-2-en-1-one is sourced from PubChem (CID 46856540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).