(2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate

C70H134O6 — CID 165310157

IUPAC(2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H134O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-39-29-26-23-20-17-14-11-8-5-2/h31-32,67H,4-30,33-66H2,1-3H3/b32-31-
InChIKeyVNPIMIYUBJKPAE-MVJHLKBCSA-N
MW1071.84 g/mol
LogP23.62
Rot. Bonds65

About (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate

(2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate (PubChem CID 165310157) has the molecular formula C70H134O6 and a molecular weight of 1071.84 g/mol. Its IUPAC name is (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate.

Molecular Properties

Compound Name(2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate
PubChem CID165310157
Molecular FormulaC70H134O6
Molecular Weight1071.84 g/mol
Exact Mass1071.02
IUPAC Name(2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H134O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-39-29-26-23-20-17-14-11-8-5-2/h31-32,67H,4-30,33-66H2,1-3H3/b32-31-
InChIKeyVNPIMIYUBJKPAE-MVJHLKBCSA-N
XLogP23.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds65
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.84
LogP ≤ 523.62
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'}

Analyze (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate with MolForge

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Launch Full Analysis

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 (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate?
The IUPAC name of (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate (CID 165310157) is (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate.
What is the SMILES notation for (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate?
The canonical SMILES for (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate?
The InChIKey is VNPIMIYUBJKPAE-MVJHLKBCSA-N. The full InChI is InChI=1S/C70H134O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-39-29-26-23-20-17-14-11-8-5-2/h31-32,67H,4-30,33-66H2,1-3H3/b32-31-.
What are the key properties of (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate?
(2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate has a molecular weight of 1071.84 g/mol, XLogP of 23.62, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate is sourced from PubChem (CID 165310157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).