1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane

C17H28 — CID 91400089

IUPAC1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane
SMILESCCCCC12CCC1(CCCC)C(=C1CC1)C2
InChIInChI=1S/C17H28/c1-3-5-9-16-11-12-17(16,10-6-4-2)15(13-16)14-7-8-14/h3-13H2,1-2H3
InChIKeyWUIUCFMTZWJNKS-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.63
Rot. Bonds6

About 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane

1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane (PubChem CID 91400089) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane.

Molecular Properties

Compound Name1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane
PubChem CID91400089
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane
SMILESCCCCC12CCC1(CCCC)C(=C1CC1)C2
InChIInChI=1S/C17H28/c1-3-5-9-16-11-12-17(16,10-6-4-2)15(13-16)14-7-8-14/h3-13H2,1-2H3
InChIKeyWUIUCFMTZWJNKS-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane?
The IUPAC name of 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane (CID 91400089) is 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane.
What is the SMILES notation for 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane?
The canonical SMILES for 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane is CCCCC12CCC1(CCCC)C(=C1CC1)C2.
What is the InChIKey of 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane?
The InChIKey is WUIUCFMTZWJNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-3-5-9-16-11-12-17(16,10-6-4-2)15(13-16)14-7-8-14/h3-13H2,1-2H3.
What are the key properties of 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane?
1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane has a molecular weight of 232.41 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-2-cyclopropylidenebicyclo[2.2.0]hexane is sourced from PubChem (CID 91400089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).