1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone

C13H18O — CID 89209260

IUPAC1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone
SMILESCCC1C2C=CC(C(C)=O)=CC1C2C
InChIInChI=1S/C13H18O/c1-4-11-12-6-5-10(9(3)14)7-13(11)8(12)2/h5-8,11-13H,4H2,1-3H3
InChIKeyBUGWWDSAGURWGI-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.98
Rot. Bonds2

About 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone

1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone (PubChem CID 89209260) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone.

Molecular Properties

Compound Name1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone
PubChem CID89209260
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone
SMILESCCC1C2C=CC(C(C)=O)=CC1C2C
InChIInChI=1S/C13H18O/c1-4-11-12-6-5-10(9(3)14)7-13(11)8(12)2/h5-8,11-13H,4H2,1-3H3
InChIKeyBUGWWDSAGURWGI-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone 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-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone?
The IUPAC name of 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone (CID 89209260) is 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone.
What is the SMILES notation for 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone?
The canonical SMILES for 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone is CCC1C2C=CC(C(C)=O)=CC1C2C.
What is the InChIKey of 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone?
The InChIKey is BUGWWDSAGURWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-11-12-6-5-10(9(3)14)7-13(11)8(12)2/h5-8,11-13H,4H2,1-3H3.
What are the key properties of 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone?
1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone has a molecular weight of 190.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone is sourced from PubChem (CID 89209260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).