[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate

C57H104O10 — CID 76830406

IUPAC[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
SMILESCCCCCC=CCC(O)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)C(O)CCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C57H104O10/c1-4-7-10-12-14-15-16-17-18-19-20-21-26-32-40-47-57(64)67-50(48-65-55(62)45-38-31-25-23-22-24-29-36-43-52(59)51(58)41-34-9-6-3)49-66-56(63)46-39-33-27-30-37-44-54(61)53(60)42-35-28-13-11-8-5-2/h17-18,28-29,35-36,50-54,58-61H,4-16,19-27,30-34,37-49H2,1-3H3
InChIKeyFPUKPCJIYCELEF-UHFFFAOYSA-N
MW949.45 g/mol
LogP13.98
Rot. Bonds50

About [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate

[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate (PubChem CID 76830406) has the molecular formula C57H104O10 and a molecular weight of 949.45 g/mol. Its IUPAC name is [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

Compound Name[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
PubChem CID76830406
Molecular FormulaC57H104O10
Molecular Weight949.45 g/mol
Exact Mass948.76
IUPAC Name[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
SMILESCCCCCC=CCC(O)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)C(O)CCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C57H104O10/c1-4-7-10-12-14-15-16-17-18-19-20-21-26-32-40-47-57(64)67-50(48-65-55(62)45-38-31-25-23-22-24-29-36-43-52(59)51(58)41-34-9-6-3)49-66-56(63)46-39-33-27-30-37-44-54(61)53(60)42-35-28-13-11-8-5-2/h17-18,28-29,35-36,50-54,58-61H,4-16,19-27,30-34,37-49H2,1-3H3
InChIKeyFPUKPCJIYCELEF-UHFFFAOYSA-N
XLogP13.98
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.45
LogP ≤ 513.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate with MolForge

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Related Compounds

2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157005278
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157003036
[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate
CID 157007978
[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
CID 157005695
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
CID 157004838
[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156968542
[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 156970305
[(2S)-1-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] icosanoate
CID 131753334
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] dotriacontanoate
CID 165306146
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (Z)-heptadec-9-enoate
CID 56936527

Frequently Asked Questions

What is the IUPAC name of [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate?
The IUPAC name of [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate (CID 76830406) is [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate.
What is the SMILES notation for [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate?
The canonical SMILES for [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate is CCCCCC=CCC(O)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)C(O)CCCCC)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate?
The InChIKey is FPUKPCJIYCELEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H104O10/c1-4-7-10-12-14-15-16-17-18-19-20-21-26-32-40-47-57(64)67-50(48-65-55(62)45-38-31-25-23-22-24-29-36-43-52(59)51(58)41-34-9-6-3)49-66-56(63)46-39-33-27-30-37-44-54(61)53(60)42-35-28-13-11-8-5-2/h17-18,28-29,35-36,50-54,58-61H,4-16,19-27,30-34,37-49H2,1-3H3.
What are the key properties of [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate?
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate has a molecular weight of 949.45 g/mol, XLogP of 13.98, 50 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 76830406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).