1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one

C13H18O — CID 57168372

IUPAC1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C(C)=CC=CC1(C)C
InChIInChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3
InChIKeyJGBBQKAJVHEQJM-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.29
Rot. Bonds2

About 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one

1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one (PubChem CID 57168372) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one
PubChem CID57168372
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C(C)=CC=CC1(C)C
InChIInChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3
InChIKeyJGBBQKAJVHEQJM-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-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 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one?
The IUPAC name of 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one (CID 57168372) is 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one is CC=CC(=O)C1C(C)=CC=CC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one?
The InChIKey is JGBBQKAJVHEQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one?
1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one is sourced from PubChem (CID 57168372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).