(3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate

C56H102O6 — CID 132993244

IUPAC(3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate
SMILESCCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCC
InChIInChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h39-44,53H,4-38,45-52H2,1-3H3
InChIKeyURECVIHFNYVHHN-UHFFFAOYSA-N
MW871.43 g/mol
LogP17.71
Rot. Bonds49

About (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate

(3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate (PubChem CID 132993244) has the molecular formula C56H102O6 and a molecular weight of 871.43 g/mol. Its IUPAC name is (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate.

Molecular Properties

Compound Name(3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate
PubChem CID132993244
Molecular FormulaC56H102O6
Molecular Weight871.43 g/mol
Exact Mass870.77
IUPAC Name(3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate
SMILESCCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCC
InChIInChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h39-44,53H,4-38,45-52H2,1-3H3
InChIKeyURECVIHFNYVHHN-UHFFFAOYSA-N
XLogP17.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.43
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134730856
[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
CID 134735652
2,3-di(octadec-4-enoyloxy)propyl octadecanoate
CID 132993235
2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
CID 134735326
2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134725635
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
CID 132993245
2,3-bis[[(4Z,7Z)-octadeca-4,7-dienoyl]oxy]propyl (4Z,7Z)-octadeca-4,7-dienoate
CID 134717861
(3-heptadec-4-enoyloxy-2-octadeca-4,7-dienoyloxypropyl) octadeca-4,7-dienoate
CID 132993253
[(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate
CID 162844086
[(2S)-2,3-di(hexadec-9-enoyloxy)propyl] hexadecanoate
CID 163038429
[3-dodecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
CID 138279544
[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165249973

Frequently Asked Questions

What is the IUPAC name of (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate?
The IUPAC name of (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate (CID 132993244) is (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate.
What is the SMILES notation for (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate?
The canonical SMILES for (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate is CCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCC.
What is the InChIKey of (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate?
The InChIKey is URECVIHFNYVHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h39-44,53H,4-38,45-52H2,1-3H3.
What are the key properties of (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate?
(3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate has a molecular weight of 871.43 g/mol, XLogP of 17.71, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptadec-4-enoyloxy-2-octadec-4-enoyloxypropyl) octadec-4-enoate is sourced from PubChem (CID 132993244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).