3,3-bis(dodec-1-enyl)oxolane-2,5-dione

C28H48O3 — CID 142724191

IUPAC3,3-bis(dodec-1-enyl)oxolane-2,5-dione
SMILESCCCCCCCCCCC=CC1(C=CCCCCCCCCCC)CC(=O)OC1=O
InChIInChI=1S/C28H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-28(25-26(29)31-27(28)30)24-22-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25H2,1-2H3
InChIKeyNECULEUCABEOQZ-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.62
Rot. Bonds20

About 3,3-bis(dodec-1-enyl)oxolane-2,5-dione

3,3-bis(dodec-1-enyl)oxolane-2,5-dione (PubChem CID 142724191) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 3,3-bis(dodec-1-enyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3,3-bis(dodec-1-enyl)oxolane-2,5-dione
PubChem CID142724191
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name3,3-bis(dodec-1-enyl)oxolane-2,5-dione
SMILESCCCCCCCCCCC=CC1(C=CCCCCCCCCCC)CC(=O)OC1=O
InChIInChI=1S/C28H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-28(25-26(29)31-27(28)30)24-22-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25H2,1-2H3
InChIKeyNECULEUCABEOQZ-UHFFFAOYSA-N
XLogP8.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.62
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-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone
CID 139778450
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
dec-2-ene;oxolane-2,5-dione
CID 175141022
3-hydroxy-3-oct-1-enylpyrrolidine-2,5-dione
CID 70179423
3-docos-2-enyloxolane-2,5-dione
CID 88737726
3-octadec-2-enylsulfanyloxolane-2,5-dione
CID 173338234
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione
CID 174736880

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(dodec-1-enyl)oxolane-2,5-dione?
The IUPAC name of 3,3-bis(dodec-1-enyl)oxolane-2,5-dione (CID 142724191) is 3,3-bis(dodec-1-enyl)oxolane-2,5-dione.
What is the SMILES notation for 3,3-bis(dodec-1-enyl)oxolane-2,5-dione?
The canonical SMILES for 3,3-bis(dodec-1-enyl)oxolane-2,5-dione is CCCCCCCCCCC=CC1(C=CCCCCCCCCCC)CC(=O)OC1=O.
What is the InChIKey of 3,3-bis(dodec-1-enyl)oxolane-2,5-dione?
The InChIKey is NECULEUCABEOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-28(25-26(29)31-27(28)30)24-22-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25H2,1-2H3.
What are the key properties of 3,3-bis(dodec-1-enyl)oxolane-2,5-dione?
3,3-bis(dodec-1-enyl)oxolane-2,5-dione has a molecular weight of 432.69 g/mol, XLogP of 8.62, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(dodec-1-enyl)oxolane-2,5-dione is sourced from PubChem (CID 142724191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).