5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene

C13H20 — CID 123883227

IUPAC5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene
SMILESCCC1=CC(C)=C(C)C2C(CC)C12
InChIInChI=1S/C13H20/c1-5-10-7-8(3)9(4)12-11(6-2)13(10)12/h7,11-13H,5-6H2,1-4H3
InChIKeyXSRJBQJWXKKBTK-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.94
Rot. Bonds2

About 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene

5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene (PubChem CID 123883227) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene
PubChem CID123883227
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene
SMILESCCC1=CC(C)=C(C)C2C(CC)C12
InChIInChI=1S/C13H20/c1-5-10-7-8(3)9(4)12-11(6-2)13(10)12/h7,11-13H,5-6H2,1-4H3
InChIKeyXSRJBQJWXKKBTK-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene (CID 123883227) is 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene is CCC1=CC(C)=C(C)C2C(CC)C12.
What is the InChIKey of 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is XSRJBQJWXKKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-5-10-7-8(3)9(4)12-11(6-2)13(10)12/h7,11-13H,5-6H2,1-4H3.
What are the key properties of 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene?
5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 176.30 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethyl-2,3-dimethylbicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 123883227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).