2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate

C21H30O6 — CID 162125941

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
SMILESCCOC(=O)OCC1CC2C=CC1C2.COC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C11H16O3.C10H14O3/c1-2-13-11(12)14-7-10-6-8-3-4-9(10)5-8;1-12-10(11)13-6-9-5-7-2-3-8(9)4-7/h3-4,8-10H,2,5-7H2,1H3;2-3,7-9H,4-6H2,1H3
InChIKeyZIAIRRAPFRDLGO-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.35
Rot. Bonds5

About 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate

2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate (PubChem CID 162125941) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
PubChem CID162125941
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
SMILESCCOC(=O)OCC1CC2C=CC1C2.COC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C11H16O3.C10H14O3/c1-2-13-11(12)14-7-10-6-8-3-4-9(10)5-8;1-12-10(11)13-6-9-5-7-2-3-8(9)4-7/h3-4,8-10H,2,5-7H2,1H3;2-3,7-9H,4-6H2,1H3
InChIKeyZIAIRRAPFRDLGO-UHFFFAOYSA-N
XLogP4.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate (CID 162125941) is 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate is CCOC(=O)OCC1CC2C=CC1C2.COC(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate?
The InChIKey is ZIAIRRAPFRDLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C10H14O3/c1-2-13-11(12)14-7-10-6-8-3-4-9(10)5-8;1-12-10(11)13-6-9-5-7-2-3-8(9)4-7/h3-4,8-10H,2,5-7H2,1H3;2-3,7-9H,4-6H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate?
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate has a molecular weight of 378.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate is sourced from PubChem (CID 162125941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).