[3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate

C23H38O6 — CID 19885933

IUPAC[3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate
SMILESCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1OC(=O)CCCCCCC
InChIInChI=1S/C23H38O6/c1-4-6-8-10-12-13-15-20(27-18(3)24)19-17-22(26)29-23(19)28-21(25)16-14-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3
InChIKeyZSLWGJVKLONBKB-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.38
Rot. Bonds16

About [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate

[3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate (PubChem CID 19885933) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate.

Molecular Properties

Compound Name[3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate
PubChem CID19885933
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name[3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate
SMILESCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1OC(=O)CCCCCCC
InChIInChI=1S/C23H38O6/c1-4-6-8-10-12-13-15-20(27-18(3)24)19-17-22(26)29-23(19)28-21(25)16-14-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3
InChIKeyZSLWGJVKLONBKB-UHFFFAOYSA-N
XLogP5.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate?
The IUPAC name of [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate (CID 19885933) is [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate.
What is the SMILES notation for [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate?
The canonical SMILES for [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate is CCCCCCCCC(OC(C)=O)C1=CC(=O)OC1OC(=O)CCCCCCC.
What is the InChIKey of [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate?
The InChIKey is ZSLWGJVKLONBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-4-6-8-10-12-13-15-20(27-18(3)24)19-17-22(26)29-23(19)28-21(25)16-14-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3.
What are the key properties of [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate?
[3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate has a molecular weight of 410.55 g/mol, XLogP of 5.38, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-acetyloxynonyl)-5-oxo-2H-furan-2-yl] octanoate is sourced from PubChem (CID 19885933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).