(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate

C51H96O6 — CID 138140205

IUPAC(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-
InChIKeyCXTZYBLLHHZLHV-IZHYLOQSSA-N
MW805.32 g/mol
LogP16.20
Rot. Bonds46

About (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate

(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate (PubChem CID 138140205) has the molecular formula C51H96O6 and a molecular weight of 805.32 g/mol. Its IUPAC name is (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate.

Molecular Properties

Compound Name(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate
PubChem CID138140205
Molecular FormulaC51H96O6
Molecular Weight805.32 g/mol
Exact Mass804.72
IUPAC Name(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-
InChIKeyCXTZYBLLHHZLHV-IZHYLOQSSA-N
XLogP16.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.32
LogP ≤ 516.20
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 (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate?
The IUPAC name of (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate (CID 138140205) is (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate.
What is the SMILES notation for (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate?
The canonical SMILES for (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate is CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate?
The InChIKey is CXTZYBLLHHZLHV-IZHYLOQSSA-N. The full InChI is InChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-.
What are the key properties of (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate?
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate has a molecular weight of 805.32 g/mol, XLogP of 16.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecanoyloxy-2-tetradecanoyloxypropyl) (Z)-docos-11-enoate is sourced from PubChem (CID 138140205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).