ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone

C24H38O — CID 176948039

IUPACethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone
SMILESCC.CC.CC.CCc1ccccc1C1=C(C(C)=O)C=C(C)C2CC12
InChIInChI=1S/C18H20O.3C2H6/c1-4-13-7-5-6-8-14(13)18-16(12(3)19)9-11(2)15-10-17(15)18;3*1-2/h5-9,15,17H,4,10H2,1-3H3;3*1-2H3
InChIKeyCFEFAFPQMYSUFA-UHFFFAOYSA-N
MW342.57 g/mol
LogP7.27
Rot. Bonds3

About ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone

ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone (PubChem CID 176948039) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone.

Molecular Properties

Compound Nameethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone
PubChem CID176948039
Molecular FormulaC24H38O
Molecular Weight342.57 g/mol
Exact Mass342.29
IUPAC Nameethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone
SMILESCC.CC.CC.CCc1ccccc1C1=C(C(C)=O)C=C(C)C2CC12
InChIInChI=1S/C18H20O.3C2H6/c1-4-13-7-5-6-8-14(13)18-16(12(3)19)9-11(2)15-10-17(15)18;3*1-2/h5-9,15,17H,4,10H2,1-3H3;3*1-2H3
InChIKeyCFEFAFPQMYSUFA-UHFFFAOYSA-N
XLogP7.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone?
The IUPAC name of ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone (CID 176948039) is ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone.
What is the SMILES notation for ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone?
The canonical SMILES for ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone is CC.CC.CC.CCc1ccccc1C1=C(C(C)=O)C=C(C)C2CC12.
What is the InChIKey of ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone?
The InChIKey is CFEFAFPQMYSUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O.3C2H6/c1-4-13-7-5-6-8-14(13)18-16(12(3)19)9-11(2)15-10-17(15)18;3*1-2/h5-9,15,17H,4,10H2,1-3H3;3*1-2H3.
What are the key properties of ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone?
ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone has a molecular weight of 342.57 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(2-ethylphenyl)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]ethanone is sourced from PubChem (CID 176948039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).