2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate

C53H100O6 — CID 134725635

IUPAC2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h37,40,50H,4-36,38-39,41-49H2,1-3H3/b40-37-
InChIKeyCXTGMKVLPBAFQU-CUXNAULPSA-N
MW833.38 g/mol
LogP16.98
Rot. Bonds48

About 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate

2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate (PubChem CID 134725635) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
PubChem CID134725635
Molecular FormulaC53H100O6
Molecular Weight833.38 g/mol
Exact Mass832.75
IUPAC Name2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h37,40,50H,4-36,38-39,41-49H2,1-3H3/b40-37-
InChIKeyCXTGMKVLPBAFQU-CUXNAULPSA-N
XLogP16.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 516.98
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-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
CID 132993245
[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 131757878
[3-hexadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138227544
2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate
CID 138178350
[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropyl] heptacosanoate
CID 165306239
[2-[(Z)-nonadec-9-enoyl]oxy-3-tridecanoyloxypropyl] docosanoate
CID 138271352
[(2R)-2,3-di(nonadecanoyloxy)propyl] (E)-icos-11-enoate
CID 134726746
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131759438

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate?
The IUPAC name of 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate (CID 134725635) is 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate is CCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate?
The InChIKey is CXTGMKVLPBAFQU-CUXNAULPSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h37,40,50H,4-36,38-39,41-49H2,1-3H3/b40-37-.
What are the key properties of 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate?
2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate has a molecular weight of 833.38 g/mol, XLogP of 16.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate is sourced from PubChem (CID 134725635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).