3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione

C31H50O6 — CID 87423856

IUPAC3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCC/C=C/C1CC(=O)OC1=O.CCCCCCCCCC/C=C/C1CC(=O)OC1=O
InChIInChI=1S/C16H26O3.C15H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18;1-2-3-4-5-6-7-8-9-10-11-13-12-14(16)18-15(13)17/h11-12,14H,2-10,13H2,1H3;10-11,13H,2-9,12H2,1H3/b12-11+;11-10+
InChIKeyRXQAQOFAIDLJMC-CXJFYUDPSA-N
MW518.74 g/mol
LogP7.94
Rot. Bonds19

About 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione

3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione (PubChem CID 87423856) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
PubChem CID87423856
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCC/C=C/C1CC(=O)OC1=O.CCCCCCCCCC/C=C/C1CC(=O)OC1=O
InChIInChI=1S/C16H26O3.C15H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18;1-2-3-4-5-6-7-8-9-10-11-13-12-14(16)18-15(13)17/h11-12,14H,2-10,13H2,1H3;10-11,13H,2-9,12H2,1H3/b12-11+;11-10+
InChIKeyRXQAQOFAIDLJMC-CXJFYUDPSA-N
XLogP7.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
3-[(E)-10-methylundec-1-enyl]oxolane-2,5-dione
CID 6452460
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione (CID 87423856) is 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione is CCCCCCCCC/C=C/C1CC(=O)OC1=O.CCCCCCCCCC/C=C/C1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione?
The InChIKey is RXQAQOFAIDLJMC-CXJFYUDPSA-N. The full InChI is InChI=1S/C16H26O3.C15H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18;1-2-3-4-5-6-7-8-9-10-11-13-12-14(16)18-15(13)17/h11-12,14H,2-10,13H2,1H3;10-11,13H,2-9,12H2,1H3/b12-11+;11-10+.
What are the key properties of 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione?
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione has a molecular weight of 518.74 g/mol, XLogP of 7.94, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione is sourced from PubChem (CID 87423856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).