5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane

C13H20 — CID 149292752

IUPAC5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane
SMILESCCC1=C(C)C1(C)C1C2CCC1C2
InChIInChI=1S/C13H20/c1-4-11-8(2)13(11,3)12-9-5-6-10(12)7-9/h9-10,12H,4-7H2,1-3H3
InChIKeyXVEHRXXJMJPWDF-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds2

About 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane

5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane (PubChem CID 149292752) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane.

Molecular Properties

Compound Name5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane
PubChem CID149292752
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane
SMILESCCC1=C(C)C1(C)C1C2CCC1C2
InChIInChI=1S/C13H20/c1-4-11-8(2)13(11,3)12-9-5-6-10(12)7-9/h9-10,12H,4-7H2,1-3H3
InChIKeyXVEHRXXJMJPWDF-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane?
The IUPAC name of 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane (CID 149292752) is 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane.
What is the SMILES notation for 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane?
The canonical SMILES for 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane is CCC1=C(C)C1(C)C1C2CCC1C2.
What is the InChIKey of 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane?
The InChIKey is XVEHRXXJMJPWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-4-11-8(2)13(11,3)12-9-5-6-10(12)7-9/h9-10,12H,4-7H2,1-3H3.
What are the key properties of 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane?
5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane has a molecular weight of 176.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-1,3-dimethylcycloprop-2-en-1-yl)bicyclo[2.1.1]hexane is sourced from PubChem (CID 149292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).