(2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one

C12H17NO — CID 131863426

IUPAC(2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one
SMILESC/N=C1\CCCC(=O)\C1=C\C=C(C)C
InChIInChI=1S/C12H17NO/c1-9(2)7-8-10-11(13-3)5-4-6-12(10)14/h7-8H,4-6H2,1-3H3/b10-8+,13-11+
InChIKeyFIGFOJRYGKNPEB-HATNNVTISA-N
MW191.27 g/mol
LogP2.70
Rot. Bonds1

About (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one

(2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one (PubChem CID 131863426) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one
PubChem CID131863426
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one
SMILESC/N=C1\CCCC(=O)\C1=C\C=C(C)C
InChIInChI=1S/C12H17NO/c1-9(2)7-8-10-11(13-3)5-4-6-12(10)14/h7-8H,4-6H2,1-3H3/b10-8+,13-11+
InChIKeyFIGFOJRYGKNPEB-HATNNVTISA-N
XLogP2.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one?
The IUPAC name of (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one (CID 131863426) is (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one?
The canonical SMILES for (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one is C/N=C1\CCCC(=O)\C1=C\C=C(C)C.
What is the InChIKey of (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one?
The InChIKey is FIGFOJRYGKNPEB-HATNNVTISA-N. The full InChI is InChI=1S/C12H17NO/c1-9(2)7-8-10-11(13-3)5-4-6-12(10)14/h7-8H,4-6H2,1-3H3/b10-8+,13-11+.
What are the key properties of (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one?
(2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methylbut-2-enylidene)-3-methyliminocyclohexan-1-one is sourced from PubChem (CID 131863426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).