2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate

C15H22O3 — CID 18345748

IUPAC2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
SMILESCCC(C)(C)OC(=O)C1OC1C1CC2C=CC1C2
InChIInChI=1S/C15H22O3/c1-4-15(2,3)18-14(16)13-12(17-13)11-8-9-5-6-10(11)7-9/h5-6,9-13H,4,7-8H2,1-3H3
InChIKeyZHRVUOYBUVYWAZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.70
Rot. Bonds4

About 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate

2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate (PubChem CID 18345748) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
PubChem CID18345748
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
SMILESCCC(C)(C)OC(=O)C1OC1C1CC2C=CC1C2
InChIInChI=1S/C15H22O3/c1-4-15(2,3)18-14(16)13-12(17-13)11-8-9-5-6-10(11)7-9/h5-6,9-13H,4,7-8H2,1-3H3
InChIKeyZHRVUOYBUVYWAZ-UHFFFAOYSA-N
XLogP2.70
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.70
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-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate (CID 18345748) is 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate is CCC(C)(C)OC(=O)C1OC1C1CC2C=CC1C2.
What is the InChIKey of 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
The InChIKey is ZHRVUOYBUVYWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-15(2,3)18-14(16)13-12(17-13)11-8-9-5-6-10(11)7-9/h5-6,9-13H,4,7-8H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate?
2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate is sourced from PubChem (CID 18345748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).