2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate

C13H20O3 — CID 134863590

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C13H20O3/c1-13(2,3)16-12(14)15-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyTWHRRGMYCCGUJZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.15
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate

2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate (PubChem CID 134863590) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate
PubChem CID134863590
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C13H20O3/c1-13(2,3)16-12(14)15-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyTWHRRGMYCCGUJZ-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate (CID 134863590) is 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate is CC(C)(C)OC(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate?
The InChIKey is TWHRRGMYCCGUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2,3)16-12(14)15-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate?
2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate has a molecular weight of 224.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate is sourced from PubChem (CID 134863590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).