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

C45H84O6 — CID 134730856

IUPAC2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C45H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h29,32,42H,4-28,30-31,33-41H2,1-3H3/b32-29-
InChIKeyFUAMADNNXPYZCX-OVXWJCGASA-N
MW721.16 g/mol
LogP13.86
Rot. Bonds40

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

2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate (PubChem CID 134730856) has the molecular formula C45H84O6 and a molecular weight of 721.16 g/mol. Its IUPAC name is 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate.

Molecular Properties

Compound Name2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
PubChem CID134730856
Molecular FormulaC45H84O6
Molecular Weight721.16 g/mol
Exact Mass720.63
IUPAC Name2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C45H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h29,32,42H,4-28,30-31,33-41H2,1-3H3/b32-29-
InChIKeyFUAMADNNXPYZCX-OVXWJCGASA-N
XLogP13.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
LogP ≤ 513.86
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-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
[(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(dodecanoyloxy)propyl (Z)-octadec-4-enoate?
The IUPAC name of 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate (CID 134730856) is 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate.
What is the SMILES notation for 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate?
The canonical SMILES for 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate is CCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate?
The InChIKey is FUAMADNNXPYZCX-OVXWJCGASA-N. The full InChI is InChI=1S/C45H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h29,32,42H,4-28,30-31,33-41H2,1-3H3/b32-29-.
What are the key properties of 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate?
2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate has a molecular weight of 721.16 g/mol, XLogP of 13.86, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate is sourced from PubChem (CID 134730856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).