3-tetratetracontyloxolane-2,5-dione

C48H92O3 — CID 14694291

IUPAC3-tetratetracontyloxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C48H92O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-45-47(49)51-48(46)50/h46H,2-45H2,1H3
InChIKeyJLIQLVFFFJYVQM-UHFFFAOYSA-N
MW717.26 g/mol
LogP16.87
Rot. Bonds43

About 3-tetratetracontyloxolane-2,5-dione

3-tetratetracontyloxolane-2,5-dione (PubChem CID 14694291) has the molecular formula C48H92O3 and a molecular weight of 717.26 g/mol. Its IUPAC name is 3-tetratetracontyloxolane-2,5-dione.

Molecular Properties

Compound Name3-tetratetracontyloxolane-2,5-dione
PubChem CID14694291
Molecular FormulaC48H92O3
Molecular Weight717.26 g/mol
Exact Mass716.70
IUPAC Name3-tetratetracontyloxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O
InChIInChI=1S/C48H92O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-45-47(49)51-48(46)50/h46H,2-45H2,1H3
InChIKeyJLIQLVFFFJYVQM-UHFFFAOYSA-N
XLogP16.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.26
LogP ≤ 516.87
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'}

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Related Compounds

(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
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
3-(7-ethylhexadecyl)oxolane-2,5-dione
CID 90097483
3-hexadec-4-enyloxolane-2,5-dione
CID 90097547

Frequently Asked Questions

What is the IUPAC name of 3-tetratetracontyloxolane-2,5-dione?
The IUPAC name of 3-tetratetracontyloxolane-2,5-dione (CID 14694291) is 3-tetratetracontyloxolane-2,5-dione.
What is the SMILES notation for 3-tetratetracontyloxolane-2,5-dione?
The canonical SMILES for 3-tetratetracontyloxolane-2,5-dione is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-tetratetracontyloxolane-2,5-dione?
The InChIKey is JLIQLVFFFJYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-45-47(49)51-48(46)50/h46H,2-45H2,1H3.
What are the key properties of 3-tetratetracontyloxolane-2,5-dione?
3-tetratetracontyloxolane-2,5-dione has a molecular weight of 717.26 g/mol, XLogP of 16.87, 43 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetratetracontyloxolane-2,5-dione is sourced from PubChem (CID 14694291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).