4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one

C14H22N2O — CID 54469700

IUPAC4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)C=C(C(=O)C(C)(C)C)n1ccnc1
InChIInChI=1S/C14H22N2O/c1-13(2,3)9-11(12(17)14(4,5)6)16-8-7-15-10-16/h7-10H,1-6H3
InChIKeyXHKZEPBNICWETP-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.39
Rot. Bonds2

About 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one

4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one (PubChem CID 54469700) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one.

Molecular Properties

Compound Name4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one
PubChem CID54469700
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)C=C(C(=O)C(C)(C)C)n1ccnc1
InChIInChI=1S/C14H22N2O/c1-13(2,3)9-11(12(17)14(4,5)6)16-8-7-15-10-16/h7-10H,1-6H3
InChIKeyXHKZEPBNICWETP-UHFFFAOYSA-N
XLogP3.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
(NZ)-N-(1-imidazol-1-yl-2,2-dimethylpropylidene)hydroxylamine
CID 13491023
S-methyl imidazole-1-carbothioate
CID 59105486
buta-1,3-diene;ethane;1-imidazol-1-ylethanone
CID 143773294
3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one
CID 70453690
1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine
CID 86127768
imidazole-1-carboxamide;propan-2-ol
CID 121360857
1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione
CID 135197295
imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate
CID 53303035
1-imidazol-1-ylbut-3-en-1-one
CID 67206751
1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile
CID 54286831

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one?
The IUPAC name of 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one (CID 54469700) is 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one.
What is the SMILES notation for 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one?
The canonical SMILES for 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one is CC(C)(C)C=C(C(=O)C(C)(C)C)n1ccnc1.
What is the InChIKey of 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one?
The InChIKey is XHKZEPBNICWETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-13(2,3)9-11(12(17)14(4,5)6)16-8-7-15-10-16/h7-10H,1-6H3.
What are the key properties of 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one?
4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one is sourced from PubChem (CID 54469700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).