(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate

C20H28O3 — CID 18345755

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
SMILESCCC1(OC(=O)C2OC2(C)C2CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C20H28O3/c1-3-20(11-13-5-7-15(20)9-13)23-18(21)17-19(2,22-17)16-10-12-4-6-14(16)8-12/h4,6,12-17H,3,5,7-11H2,1-2H3
InChIKeyWCTRGDBFVXTOQB-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.87
Rot. Bonds4

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate (PubChem CID 18345755) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
PubChem CID18345755
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
SMILESCCC1(OC(=O)C2OC2(C)C2CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C20H28O3/c1-3-20(11-13-5-7-15(20)9-13)23-18(21)17-19(2,22-17)16-10-12-4-6-14(16)8-12/h4,6,12-17H,3,5,7-11H2,1-2H3
InChIKeyWCTRGDBFVXTOQB-UHFFFAOYSA-N
XLogP3.87
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate (CID 18345755) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate is CCC1(OC(=O)C2OC2(C)C2CC3C=CC2C3)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
The InChIKey is WCTRGDBFVXTOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-3-20(11-13-5-7-15(20)9-13)23-18(21)17-19(2,22-17)16-10-12-4-6-14(16)8-12/h4,6,12-17H,3,5,7-11H2,1-2H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 18345755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).