2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one

C11H12O — CID 141075243

IUPAC2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one
SMILESCCc1c(C)cc(C)c2c(=O)c12
InChIInChI=1S/C11H12O/c1-4-8-6(2)5-7(3)9-10(8)11(9)12/h5H,4H2,1-3H3
InChIKeyXFCVPFYFUMTERP-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.25
Rot. Bonds1

About 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one

2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one (PubChem CID 141075243) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one.

Molecular Properties

Compound Name2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one
PubChem CID141075243
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one
SMILESCCc1c(C)cc(C)c2c(=O)c12
InChIInChI=1S/C11H12O/c1-4-8-6(2)5-7(3)9-10(8)11(9)12/h5H,4H2,1-3H3
InChIKeyXFCVPFYFUMTERP-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 139645674
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CID 54725926
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CID 66591823
1,3,4,6,7,9,10,12-octamethylperylene
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3,4-diethyl-6-methylbenzene-1,2-diamine
CID 3018588

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one?
The IUPAC name of 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one (CID 141075243) is 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one.
What is the SMILES notation for 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one?
The canonical SMILES for 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one is CCc1c(C)cc(C)c2c(=O)c12.
What is the InChIKey of 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one?
The InChIKey is XFCVPFYFUMTERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-4-8-6(2)5-7(3)9-10(8)11(9)12/h5H,4H2,1-3H3.
What are the key properties of 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one?
2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one has a molecular weight of 160.22 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5-dimethylbicyclo[4.1.0]hepta-1,3,5-trien-7-one is sourced from PubChem (CID 141075243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).