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

C16H22O3 — CID 18345753

IUPAC(1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
SMILESCC1(OC(=O)C2OC2C2CC3C=CC2C3)CCCC1
InChIInChI=1S/C16H22O3/c1-16(6-2-3-7-16)19-15(17)14-13(18-14)12-9-10-4-5-11(12)8-10/h4-5,10-14H,2-3,6-9H2,1H3
InChIKeyJIQOCRULXJKDAA-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.84
Rot. Bonds3

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

(1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate (PubChem CID 18345753) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
PubChem CID18345753
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
SMILESCC1(OC(=O)C2OC2C2CC3C=CC2C3)CCCC1
InChIInChI=1S/C16H22O3/c1-16(6-2-3-7-16)19-15(17)14-13(18-14)12-9-10-4-5-11(12)8-10/h4-5,10-14H,2-3,6-9H2,1H3
InChIKeyJIQOCRULXJKDAA-UHFFFAOYSA-N
XLogP2.84
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.84
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-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The IUPAC name of (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate (CID 18345753) is (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate.
What is the SMILES notation for (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The canonical SMILES for (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate is CC1(OC(=O)C2OC2C2CC3C=CC2C3)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The InChIKey is JIQOCRULXJKDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(6-2-3-7-16)19-15(17)14-13(18-14)12-9-10-4-5-11(12)8-10/h4-5,10-14H,2-3,6-9H2,1H3.
What are the key properties of (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
(1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate is sourced from PubChem (CID 18345753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).