2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol

C63H118O12 — CID 174250478

IUPAC2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C57H104O6.C6H14O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;7-1-3(9)5(11)6(12)4(10)2-8/h25-30,54H,4-24,31-53H2,1-3H3;3-12H,1-2H2/b28-25-,29-26-,30-27-;
InChIKeyVASYDMQYDVAIRB-PXDFOQPKSA-N
MW1067.62 g/mol
LogP14.51
Rot. Bonds55

About 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol (PubChem CID 174250478) has the molecular formula C63H118O12 and a molecular weight of 1067.62 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
PubChem CID174250478
Molecular FormulaC63H118O12
Molecular Weight1067.62 g/mol
Exact Mass1066.86
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C57H104O6.C6H14O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;7-1-3(9)5(11)6(12)4(10)2-8/h25-30,54H,4-24,31-53H2,1-3H3;3-12H,1-2H2/b28-25-,29-26-,30-27-;
InChIKeyVASYDMQYDVAIRB-PXDFOQPKSA-N
XLogP14.51
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds55
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.62
LogP ≤ 514.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol
CID 87876421
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165194567
[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropyl] octadecanoate
CID 131754350
[(2R)-1-[(E)-docos-13-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate
CID 134753931
[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
CID 165214447
[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] tritriacontanoate
CID 165207426
[3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138286797
[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate
CID 134752700
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate
CID 56939971
[(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131754491
[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] heptacosanoate
CID 165202601
[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131753483

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol (CID 174250478) is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol?
The InChIKey is VASYDMQYDVAIRB-PXDFOQPKSA-N. The full InChI is InChI=1S/C57H104O6.C6H14O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;7-1-3(9)5(11)6(12)4(10)2-8/h25-30,54H,4-24,31-53H2,1-3H3;3-12H,1-2H2/b28-25-,29-26-,30-27-;.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol?
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol has a molecular weight of 1067.62 g/mol, XLogP of 14.51, 55 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 174250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).