2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate

C43H78O8 — CID 173090365

IUPAC2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate
SMILESCCCCCC=CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C43H78O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)51-41(43(47)49-37-40(50-39(4)45)36-48-38(3)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,40-41H,5-12,14,16-37H2,1-4H3
InChIKeyWWFUUNCKOQMDAD-UHFFFAOYSA-N
MW723.09 g/mol
LogP11.85
Rot. Bonds37

About 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate

2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate (PubChem CID 173090365) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate
PubChem CID173090365
Molecular FormulaC43H78O8
Molecular Weight723.09 g/mol
Exact Mass722.57
IUPAC Name2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate
SMILESCCCCCC=CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C43H78O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)51-41(43(47)49-37-40(50-39(4)45)36-48-38(3)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,40-41H,5-12,14,16-37H2,1-4H3
InChIKeyWWFUUNCKOQMDAD-UHFFFAOYSA-N
XLogP11.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.09
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
CID 6536847
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71587180
[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100936151
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate
CID 138171413
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
CID 138242458
(3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate
CID 158639479
[2-[(Z)-hexadec-7-enoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate
CID 138189565
[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate
CID 165235292
[(2R)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate
CID 56936439
[2-docosanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] docosanoate
CID 138212427
[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138137649
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165183365

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate?
The IUPAC name of 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate (CID 173090365) is 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate.
What is the SMILES notation for 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate?
The canonical SMILES for 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate is CCCCCC=CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate?
The InChIKey is WWFUUNCKOQMDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)51-41(43(47)49-37-40(50-39(4)45)36-48-38(3)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,40-41H,5-12,14,16-37H2,1-4H3.
What are the key properties of 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate?
2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate has a molecular weight of 723.09 g/mol, XLogP of 11.85, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate is sourced from PubChem (CID 173090365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).