3-[(E)-docos-5-enyl]oxolane-2,5-dione

C26H46O3 — CID 101277078

IUPAC3-[(E)-docos-5-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/CCCCC1CC(=O)OC1=O
InChIInChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)29-26(24)28/h17-18,24H,2-16,19-23H2,1H3/b18-17+
InChIKeyOSFTUASFPVNUFC-ISLYRVAYSA-N
MW406.65 g/mol
LogP8.06
Rot. Bonds20

About 3-[(E)-docos-5-enyl]oxolane-2,5-dione

3-[(E)-docos-5-enyl]oxolane-2,5-dione (PubChem CID 101277078) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 3-[(E)-docos-5-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-docos-5-enyl]oxolane-2,5-dione
PubChem CID101277078
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name3-[(E)-docos-5-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/CCCCC1CC(=O)OC1=O
InChIInChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)29-26(24)28/h17-18,24H,2-16,19-23H2,1H3/b18-17+
InChIKeyOSFTUASFPVNUFC-ISLYRVAYSA-N
XLogP8.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-hexadec-4-enyloxolane-2,5-dione
CID 90097547
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-docos-2-enyloxolane-2,5-dione
CID 88737726
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
CID 59893092
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134
3-(10-ethylhexadecyl)oxolane-2,5-dione
CID 90097463
3-(8-ethylhexadecyl)oxolane-2,5-dione
CID 90097456

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-docos-5-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-docos-5-enyl]oxolane-2,5-dione (CID 101277078) is 3-[(E)-docos-5-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-docos-5-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-docos-5-enyl]oxolane-2,5-dione is CCCCCCCCCCCCCCCC/C=C/CCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-docos-5-enyl]oxolane-2,5-dione?
The InChIKey is OSFTUASFPVNUFC-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)29-26(24)28/h17-18,24H,2-16,19-23H2,1H3/b18-17+.
What are the key properties of 3-[(E)-docos-5-enyl]oxolane-2,5-dione?
3-[(E)-docos-5-enyl]oxolane-2,5-dione has a molecular weight of 406.65 g/mol, XLogP of 8.06, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-docos-5-enyl]oxolane-2,5-dione is sourced from PubChem (CID 101277078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).