4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one

C13H20O — CID 577126

IUPAC4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3
InChIKeySQFRYZPEWOZAKJ-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds3

About 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one (PubChem CID 577126) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one
PubChem CID577126
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3
InChIKeySQFRYZPEWOZAKJ-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-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-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one?
The IUPAC name of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one (CID 577126) is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one is CC(=O)CCC1=C(C)C=CCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one?
The InChIKey is SQFRYZPEWOZAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3.
What are the key properties of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one?
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one is sourced from PubChem (CID 577126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).