2,3-di(icos-11-enoyloxy)propyl icos-11-enoate

C63H116O6 — CID 85035336

IUPAC2,3-di(icos-11-enoyloxy)propyl icos-11-enoate
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,60H,4-24,31-59H2,1-3H3
InChIKeyXKXYLRHFXANGHG-UHFFFAOYSA-N
MW969.61 g/mol
LogP20.44
Rot. Bonds56

About 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate

2,3-di(icos-11-enoyloxy)propyl icos-11-enoate (PubChem CID 85035336) has the molecular formula C63H116O6 and a molecular weight of 969.61 g/mol. Its IUPAC name is 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate.

Molecular Properties

Compound Name2,3-di(icos-11-enoyloxy)propyl icos-11-enoate
PubChem CID85035336
Molecular FormulaC63H116O6
Molecular Weight969.61 g/mol
Exact Mass968.88
IUPAC Name2,3-di(icos-11-enoyloxy)propyl icos-11-enoate
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,60H,4-24,31-59H2,1-3H3
InChIKeyXKXYLRHFXANGHG-UHFFFAOYSA-N
XLogP20.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.61
LogP ≤ 520.44
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-di(icos-11-enoyloxy)propyl icos-11-enoate?
The IUPAC name of 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate (CID 85035336) is 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate.
What is the SMILES notation for 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate?
The canonical SMILES for 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate is CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate?
The InChIKey is XKXYLRHFXANGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,60H,4-24,31-59H2,1-3H3.
What are the key properties of 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate?
2,3-di(icos-11-enoyloxy)propyl icos-11-enoate has a molecular weight of 969.61 g/mol, XLogP of 20.44, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(icos-11-enoyloxy)propyl icos-11-enoate is sourced from PubChem (CID 85035336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).