[3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate

C13H16O4 — CID 14942843

IUPAC[3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)C2C=CC1C2
InChIInChI=1S/C13H16O4/c1-8(14)16-6-12-10-3-4-11(5-10)13(12)7-17-9(2)15/h3-4,10-11H,5-7H2,1-2H3
InChIKeyQBDSJIBBFLMNCR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.62
Rot. Bonds4

About [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate

[3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate (PubChem CID 14942843) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate
PubChem CID14942843
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)C2C=CC1C2
InChIInChI=1S/C13H16O4/c1-8(14)16-6-12-10-3-4-11(5-10)13(12)7-17-9(2)15/h3-4,10-11H,5-7H2,1-2H3
InChIKeyQBDSJIBBFLMNCR-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate (CID 14942843) is [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)C2C=CC1C2.
What is the InChIKey of [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate?
The InChIKey is QBDSJIBBFLMNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(14)16-6-12-10-3-4-11(5-10)13(12)7-17-9(2)15/h3-4,10-11H,5-7H2,1-2H3.
What are the key properties of [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate?
[3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate has a molecular weight of 236.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate is sourced from PubChem (CID 14942843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).