(2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one

C11H16O — CID 642481

IUPAC(2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one
SMILESC/C=C1/C(=O)CC(C)(C)C=C1C
InChIInChI=1S/C11H16O/c1-5-9-8(2)6-11(3,4)7-10(9)12/h5-6H,7H2,1-4H3/b9-5+
InChIKeyJWDGUFQMEZNDDO-WEVVVXLNSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds

About (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one

(2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one (PubChem CID 642481) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one
PubChem CID642481
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one
SMILESC/C=C1/C(=O)CC(C)(C)C=C1C
InChIInChI=1S/C11H16O/c1-5-9-8(2)6-11(3,4)7-10(9)12/h5-6H,7H2,1-4H3/b9-5+
InChIKeyJWDGUFQMEZNDDO-WEVVVXLNSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-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 (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one?
The IUPAC name of (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one (CID 642481) is (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one?
The canonical SMILES for (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one is C/C=C1/C(=O)CC(C)(C)C=C1C.
What is the InChIKey of (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one?
The InChIKey is JWDGUFQMEZNDDO-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H16O/c1-5-9-8(2)6-11(3,4)7-10(9)12/h5-6H,7H2,1-4H3/b9-5+.
What are the key properties of (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one?
(2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 642481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).