[3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate

C15H20O4 — CID 22754197

IUPAC[3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate
SMILESCCC(=O)OCC1=C(COC(=O)CC)C2C=CC1C2
InChIInChI=1S/C15H20O4/c1-3-14(16)18-8-12-10-5-6-11(7-10)13(12)9-19-15(17)4-2/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyMBANYLCTSRGDAJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.40
Rot. Bonds6

About [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate

[3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate (PubChem CID 22754197) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate.

Molecular Properties

Compound Name[3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate
PubChem CID22754197
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate
SMILESCCC(=O)OCC1=C(COC(=O)CC)C2C=CC1C2
InChIInChI=1S/C15H20O4/c1-3-14(16)18-8-12-10-5-6-11(7-10)13(12)9-19-15(17)4-2/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyMBANYLCTSRGDAJ-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.40
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-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate?
The IUPAC name of [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate (CID 22754197) is [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate.
What is the SMILES notation for [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate?
The canonical SMILES for [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate is CCC(=O)OCC1=C(COC(=O)CC)C2C=CC1C2.
What is the InChIKey of [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate?
The InChIKey is MBANYLCTSRGDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-14(16)18-8-12-10-5-6-11(7-10)13(12)9-19-15(17)4-2/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate?
[3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate has a molecular weight of 264.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate is sourced from PubChem (CID 22754197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).