4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one

C13H18O — CID 175539528

IUPAC4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)C(C)=C(C)CC1
InChIInChI=1S/C13H18O/c1-9-5-7-13(8-6-10(2)14)12(4)11(9)3/h6,8H,5,7H2,1-4H3
InChIKeyBKWRNCOUJTUPJU-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.58
Rot. Bonds2

About 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one

4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one (PubChem CID 175539528) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
PubChem CID175539528
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)C(C)=C(C)CC1
InChIInChI=1S/C13H18O/c1-9-5-7-13(8-6-10(2)14)12(4)11(9)3/h6,8H,5,7H2,1-4H3
InChIKeyBKWRNCOUJTUPJU-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-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 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
The IUPAC name of 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one (CID 175539528) is 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one is CC(=O)C=CC1=C(C)C(C)=C(C)CC1.
What is the InChIKey of 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
The InChIKey is BKWRNCOUJTUPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-9-5-7-13(8-6-10(2)14)12(4)11(9)3/h6,8H,5,7H2,1-4H3.
What are the key properties of 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one is sourced from PubChem (CID 175539528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).