(1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate

C18H26O3 — CID 18345751

IUPAC(1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
SMILESCCC1(OC(=O)C2OC2C2CC3C=CC2C3)CCCCC1
InChIInChI=1S/C18H26O3/c1-2-18(8-4-3-5-9-18)21-17(19)16-15(20-16)14-11-12-6-7-13(14)10-12/h6-7,12-16H,2-5,8-11H2,1H3
InChIKeyJFBXHIALNPFEPU-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.62
Rot. Bonds4

About (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate

(1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate (PubChem CID 18345751) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
PubChem CID18345751
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
SMILESCCC1(OC(=O)C2OC2C2CC3C=CC2C3)CCCCC1
InChIInChI=1S/C18H26O3/c1-2-18(8-4-3-5-9-18)21-17(19)16-15(20-16)14-11-12-6-7-13(14)10-12/h6-7,12-16H,2-5,8-11H2,1H3
InChIKeyJFBXHIALNPFEPU-UHFFFAOYSA-N
XLogP3.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.62
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 (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The IUPAC name of (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate (CID 18345751) is (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate is CCC1(OC(=O)C2OC2C2CC3C=CC2C3)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The InChIKey is JFBXHIALNPFEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-18(8-4-3-5-9-18)21-17(19)16-15(20-16)14-11-12-6-7-13(14)10-12/h6-7,12-16H,2-5,8-11H2,1H3.
What are the key properties of (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
(1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate is sourced from PubChem (CID 18345751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).