2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate

C57H106O6 — CID 134735326

IUPAC2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\CCCCCCCCCCCCC
InChIInChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40,42-43,45,54H,4-39,41,44,46-53H2,1-3H3/b43-40-,45-42-
InChIKeyHIQKXJJFHLCCFB-QITDBGOUSA-N
MW887.47 g/mol
LogP18.32
Rot. Bonds51

About 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate

2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate (PubChem CID 134735326) has the molecular formula C57H106O6 and a molecular weight of 887.47 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
PubChem CID134735326
Molecular FormulaC57H106O6
Molecular Weight887.47 g/mol
Exact Mass886.80
IUPAC Name2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\CCCCCCCCCCCCC
InChIInChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40,42-43,45,54H,4-39,41,44,46-53H2,1-3H3/b43-40-,45-42-
InChIKeyHIQKXJJFHLCCFB-QITDBGOUSA-N
XLogP18.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.47
LogP ≤ 518.32
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-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-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate?
The IUPAC name of 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate (CID 134735326) is 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate?
The canonical SMILES for 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate is CCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\CCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate?
The InChIKey is HIQKXJJFHLCCFB-QITDBGOUSA-N. The full InChI is InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40,42-43,45,54H,4-39,41,44,46-53H2,1-3H3/b43-40-,45-42-.
What are the key properties of 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate?
2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate has a molecular weight of 887.47 g/mol, XLogP of 18.32, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate is sourced from PubChem (CID 134735326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).