2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate

C57H106O8 — CID 102476861

IUPAC2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(O)CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C57H106O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-37-42-47-55(60)63-50-52(65-57(62)49-44-38-33-31-29-27-25-23-21-19-17-14-11-8-5-2)51-64-56(61)48-43-39-34-36-41-46-54(59)53(58)45-40-35-15-12-9-6-3/h22-25,52-54,58-59H,4-21,26-51H2,1-3H3/b24-22+,25-23+
InChIKeyDIHPQUIMMMVUBJ-BQASJOSNSA-N
MW919.47 g/mol
LogP16.26
Rot. Bonds51

About 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate

2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate (PubChem CID 102476861) has the molecular formula C57H106O8 and a molecular weight of 919.47 g/mol. Its IUPAC name is 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
PubChem CID102476861
Molecular FormulaC57H106O8
Molecular Weight919.47 g/mol
Exact Mass918.79
IUPAC Name2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(O)CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C57H106O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-37-42-47-55(60)63-50-52(65-57(62)49-44-38-33-31-29-27-25-23-21-19-17-14-11-8-5-2)51-64-56(61)48-43-39-34-36-41-46-54(59)53(58)45-40-35-15-12-9-6-3/h22-25,52-54,58-59H,4-21,26-51H2,1-3H3/b24-22+,25-23+
InChIKeyDIHPQUIMMMVUBJ-BQASJOSNSA-N
XLogP16.26
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.47
LogP ≤ 516.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
[2-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165331093
[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
CID 165212036
(3-hexadecanoyloxy-2-nonanoyloxypropyl) octadec-9-enoate
CID 57369802
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) (Z)-hexacos-15-enoate
CID 165185844
[3-heptadecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] henicosanoate
CID 138118882
[2-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropyl] hexatriacontanoate
CID 165247764
[3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
CID 165280388
(2-henicosanoyloxy-3-pentadecanoyloxypropyl) (Z)-hexatriacont-25-enoate
CID 165278256
[3-[(Z)-heptadec-9-enoyl]oxy-2-nonadecanoyloxypropyl] (Z)-henicos-11-enoate
CID 165311789
[(2S)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] (Z)-tetracos-15-enoate
CID 131755725
[(2R)-3-dodecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] nonadecanoate
CID 56937256

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate?
The IUPAC name of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate (CID 102476861) is 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate.
What is the SMILES notation for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate?
The canonical SMILES for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(O)CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate?
The InChIKey is DIHPQUIMMMVUBJ-BQASJOSNSA-N. The full InChI is InChI=1S/C57H106O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-37-42-47-55(60)63-50-52(65-57(62)49-44-38-33-31-29-27-25-23-21-19-17-14-11-8-5-2)51-64-56(61)48-43-39-34-36-41-46-54(59)53(58)45-40-35-15-12-9-6-3/h22-25,52-54,58-59H,4-21,26-51H2,1-3H3/b24-22+,25-23+.
What are the key properties of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate?
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate has a molecular weight of 919.47 g/mol, XLogP of 16.26, 51 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 102476861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).