(Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one

C11H16N2O — CID 12769457

IUPAC(Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one
SMILESC/C=C(/C(=O)C(C)(C)C)n1ccnc1
InChIInChI=1S/C11H16N2O/c1-5-9(10(14)11(2,3)4)13-7-6-12-8-13/h5-8H,1-4H3/b9-5-
InChIKeyJUIAKSZZKZYVHQ-UITAMQMPSA-N
MW192.26 g/mol
LogP2.36
Rot. Bonds2

About (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one

(Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one (PubChem CID 12769457) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name(Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one
PubChem CID12769457
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one
SMILESC/C=C(/C(=O)C(C)(C)C)n1ccnc1
InChIInChI=1S/C11H16N2O/c1-5-9(10(14)11(2,3)4)13-7-6-12-8-13/h5-8H,1-4H3/b9-5-
InChIKeyJUIAKSZZKZYVHQ-UITAMQMPSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one?
The IUPAC name of (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one (CID 12769457) is (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one is C/C=C(/C(=O)C(C)(C)C)n1ccnc1.
What is the InChIKey of (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one?
The InChIKey is JUIAKSZZKZYVHQ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H16N2O/c1-5-9(10(14)11(2,3)4)13-7-6-12-8-13/h5-8H,1-4H3/b9-5-.
What are the key properties of (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one?
(Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-imidazol-1-yl-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 12769457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).