[3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate

C17H24O4 — CID 22754209

IUPAC[3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate
SMILESCCCC(=O)OCC1=C(COC(=O)CCC)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-3-5-16(18)20-10-14-12-7-8-13(9-12)15(14)11-21-17(19)6-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeyKECMCPICVYJVRF-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.18
Rot. Bonds8

About [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate

[3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate (PubChem CID 22754209) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate.

Molecular Properties

Compound Name[3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate
PubChem CID22754209
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate
SMILESCCCC(=O)OCC1=C(COC(=O)CCC)C2C=CC1C2
InChIInChI=1S/C17H24O4/c1-3-5-16(18)20-10-14-12-7-8-13(9-12)15(14)11-21-17(19)6-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeyKECMCPICVYJVRF-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.18
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-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate?
The IUPAC name of [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate (CID 22754209) is [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate.
What is the SMILES notation for [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate?
The canonical SMILES for [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate is CCCC(=O)OCC1=C(COC(=O)CCC)C2C=CC1C2.
What is the InChIKey of [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate?
The InChIKey is KECMCPICVYJVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-16(18)20-10-14-12-7-8-13(9-12)15(14)11-21-17(19)6-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3.
What are the key properties of [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate?
[3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate has a molecular weight of 292.38 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate is sourced from PubChem (CID 22754209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).