2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate

C57H98O9 — CID 75293551

IUPAC2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate
SMILESCCCCCC(O)C=CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=CC(O)CCCCC)OC(=O)CCCCCCCC=CC=CC(O)CCCCC
InChIInChI=1S/C57H98O9/c1-4-7-31-40-51(58)43-34-25-19-13-10-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-12-15-21-27-36-45-53(60)42-33-9-6-3)50-65-56(62)47-38-29-23-17-11-14-20-26-35-44-52(59)41-32-8-5-2/h19-21,25-27,34-36,43-45,51-54,58-60H,4-18,22-24,28-33,37-42,46-50H2,1-3H3
InChIKeyQXZCUPOHWQDVQN-UHFFFAOYSA-N
MW927.40 g/mol
LogP14.34
Rot. Bonds47

About 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate

2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate (PubChem CID 75293551) has the molecular formula C57H98O9 and a molecular weight of 927.40 g/mol. Its IUPAC name is 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate.

Molecular Properties

Compound Name2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate
PubChem CID75293551
Molecular FormulaC57H98O9
Molecular Weight927.40 g/mol
Exact Mass926.72
IUPAC Name2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate
SMILESCCCCCC(O)C=CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=CC(O)CCCCC)OC(=O)CCCCCCCC=CC=CC(O)CCCCC
InChIInChI=1S/C57H98O9/c1-4-7-31-40-51(58)43-34-25-19-13-10-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-12-15-21-27-36-45-53(60)42-33-9-6-3)50-65-56(62)47-38-29-23-17-11-14-20-26-35-44-52(59)41-32-8-5-2/h19-21,25-27,34-36,43-45,51-54,58-60H,4-18,22-24,28-33,37-42,46-50H2,1-3H3
InChIKeyQXZCUPOHWQDVQN-UHFFFAOYSA-N
XLogP14.34
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.40
LogP ≤ 514.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate
CID 138157149
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-nonadecanoyloxypropyl] docosanoate
CID 138170881
[2-henicosanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate
CID 138248136
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] henicosanoate
CID 138180619
[1-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate
CID 138243700
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
CID 138285622
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
CID 138264705
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
CID 138132840
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
CID 138193590
[1-dodecanoyloxy-3-[(9Z,11Z)-henicosa-9,11-dienoyl]oxypropan-2-yl] henicosanoate
CID 138237782
[2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
CID 138263524
2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate
CID 138201960

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate?
The IUPAC name of 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate (CID 75293551) is 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate.
What is the SMILES notation for 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate?
The canonical SMILES for 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate is CCCCCC(O)C=CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=CC(O)CCCCC)OC(=O)CCCCCCCC=CC=CC(O)CCCCC.
What is the InChIKey of 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate?
The InChIKey is QXZCUPOHWQDVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H98O9/c1-4-7-31-40-51(58)43-34-25-19-13-10-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-12-15-21-27-36-45-53(60)42-33-9-6-3)50-65-56(62)47-38-29-23-17-11-14-20-26-35-44-52(59)41-32-8-5-2/h19-21,25-27,34-36,43-45,51-54,58-60H,4-18,22-24,28-33,37-42,46-50H2,1-3H3.
What are the key properties of 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate?
2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate has a molecular weight of 927.40 g/mol, XLogP of 14.34, 47 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate is sourced from PubChem (CID 75293551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).