(4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

C13H18O — CID 6437596

IUPAC(4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESC/C=C\C=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7-
InChIKeyCBQXHTWJSZXYSK-VZVVJSHISA-N
MW190.29 g/mol
LogP3.43
Rot. Bonds1

About (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

(4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 6437596) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID6437596
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESC/C=C\C=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7-
InChIKeyCBQXHTWJSZXYSK-VZVVJSHISA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one (CID 6437596) is (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one is C/C=C\C=C1\C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is CBQXHTWJSZXYSK-VZVVJSHISA-N. The full InChI is InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7-.
What are the key properties of (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
(4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6437596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).