3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate

C12H14O3 — CID 101413053

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CC1CC2C=CC1C2
InChIInChI=1S/C12H14O3/c1-14-12(13)15-6-2-3-10-7-9-4-5-11(10)8-9/h4-5,9-11H,6-8H2,1H3
InChIKeyRGXRCQCYDYSVKQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.99
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate

3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate (PubChem CID 101413053) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate
PubChem CID101413053
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CC1CC2C=CC1C2
InChIInChI=1S/C12H14O3/c1-14-12(13)15-6-2-3-10-7-9-4-5-11(10)8-9/h4-5,9-11H,6-8H2,1H3
InChIKeyRGXRCQCYDYSVKQ-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate (CID 101413053) is 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate is COC(=O)OCC#CC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate?
The InChIKey is RGXRCQCYDYSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-14-12(13)15-6-2-3-10-7-9-4-5-11(10)8-9/h4-5,9-11H,6-8H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate?
3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate has a molecular weight of 206.24 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate is sourced from PubChem (CID 101413053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).