1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate

C65H126O4 — CID 90789334

IUPAC1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H126O4/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-60-67-62-64(69-65(66)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-68-61-58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,38,64H,4-17,19-20,22-26,28-37,39-63H2,1-3H3
InChIKeyXWTWDSZZTZPLTK-UHFFFAOYSA-N
MW971.72 g/mol
LogP22.39
Rot. Bonds61

About 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate

1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate (PubChem CID 90789334) has the molecular formula C65H126O4 and a molecular weight of 971.72 g/mol. Its IUPAC name is 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate.

Molecular Properties

Compound Name1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
PubChem CID90789334
Molecular FormulaC65H126O4
Molecular Weight971.72 g/mol
Exact Mass970.97
IUPAC Name1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H126O4/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-60-67-62-64(69-65(66)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-68-61-58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,38,64H,4-17,19-20,22-26,28-37,39-63H2,1-3H3
InChIKeyXWTWDSZZTZPLTK-UHFFFAOYSA-N
XLogP22.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds61
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.72
LogP ≤ 522.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764398
[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131754543
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] docosanoate
CID 131757595
[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131765254
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131765106
[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131764985
[(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate
CID 131763976
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] tetracosanoate
CID 131758231
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764328
[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 131763926
[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
CID 131763691
[2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate
CID 164510442

Frequently Asked Questions

What is the IUPAC name of 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate?
The IUPAC name of 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate (CID 90789334) is 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate.
What is the SMILES notation for 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate?
The canonical SMILES for 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate?
The InChIKey is XWTWDSZZTZPLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H126O4/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-60-67-62-64(69-65(66)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-68-61-58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,38,64H,4-17,19-20,22-26,28-37,39-63H2,1-3H3.
What are the key properties of 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate?
1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate has a molecular weight of 971.72 g/mol, XLogP of 22.39, 61 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate is sourced from PubChem (CID 90789334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).