2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate

C45H80O6 — CID 123832869

IUPAC2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate
SMILESCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC
InChIInChI=1S/C45H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h8-9,11-12,21-22,42H,4-7,10,13-20,23-41H2,1-3H3
InChIKeyNURPHSOQYVDJJJ-UHFFFAOYSA-N
MW717.13 g/mol
LogP13.42
Rot. Bonds38

About 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate

2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate (PubChem CID 123832869) has the molecular formula C45H80O6 and a molecular weight of 717.13 g/mol. Its IUPAC name is 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate.

Molecular Properties

Compound Name2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate
PubChem CID123832869
Molecular FormulaC45H80O6
Molecular Weight717.13 g/mol
Exact Mass716.60
IUPAC Name2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate
SMILESCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC
InChIInChI=1S/C45H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h8-9,11-12,21-22,42H,4-7,10,13-20,23-41H2,1-3H3
InChIKeyNURPHSOQYVDJJJ-UHFFFAOYSA-N
XLogP13.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.13
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (Z)-triacont-19-enoate
CID 165317865
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate
CID 165225963
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate
CID 165263288
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate
CID 165218735
[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131765155
[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
CID 165238205
[3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
CID 165309686
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-octatriacont-27-enoate
CID 165237274
[2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
CID 165315201
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate
CID 164508519
[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
CID 165325739
[2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate
CID 138282067

Frequently Asked Questions

What is the IUPAC name of 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate?
The IUPAC name of 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate (CID 123832869) is 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate.
What is the SMILES notation for 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate?
The canonical SMILES for 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate is CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC.
What is the InChIKey of 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate?
The InChIKey is NURPHSOQYVDJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h8-9,11-12,21-22,42H,4-7,10,13-20,23-41H2,1-3H3.
What are the key properties of 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate?
2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate has a molecular weight of 717.13 g/mol, XLogP of 13.42, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate is sourced from PubChem (CID 123832869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).