2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate

C55H102O6 — CID 138178350

IUPAC2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate
SMILESCCCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
InChIInChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h29-30,32,34,52H,4-28,31,33,35-51H2,1-3H3/b32-29-,34-30-
InChIKeyIMCSERRYQIZWKK-FOWYEKCVSA-N
MW859.41 g/mol
LogP17.54
Rot. Bonds49

About 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate

2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate (PubChem CID 138178350) has the molecular formula C55H102O6 and a molecular weight of 859.41 g/mol. Its IUPAC name is 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate
PubChem CID138178350
Molecular FormulaC55H102O6
Molecular Weight859.41 g/mol
Exact Mass858.77
IUPAC Name2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate
SMILESCCCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
InChIInChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h29-30,32,34,52H,4-28,31,33,35-51H2,1-3H3/b32-29-,34-30-
InChIKeyIMCSERRYQIZWKK-FOWYEKCVSA-N
XLogP17.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.41
LogP ≤ 517.54
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-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate?
The IUPAC name of 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate (CID 138178350) is 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate.
What is the SMILES notation for 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate?
The canonical SMILES for 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate is CCCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate?
The InChIKey is IMCSERRYQIZWKK-FOWYEKCVSA-N. The full InChI is InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h29-30,32,34,52H,4-28,31,33,35-51H2,1-3H3/b32-29-,34-30-.
What are the key properties of 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate?
2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate has a molecular weight of 859.41 g/mol, XLogP of 17.54, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate is sourced from PubChem (CID 138178350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).