[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate

C67H128O6 — CID 165194146

IUPAC[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-41-39-36-32-30-28-26-23-20-17-14-11-8-5-2/h18,21,64H,4-17,19-20,22-63H2,1-3H3/b21-18-
InChIKeyCBTGSWRBWIYKTA-UZYVYHOESA-N
MW1029.75 g/mol
LogP22.45
Rot. Bonds62

About [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate

[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate (PubChem CID 165194146) has the molecular formula C67H128O6 and a molecular weight of 1029.75 g/mol. Its IUPAC name is [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate.

Molecular Properties

Compound Name[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate
PubChem CID165194146
Molecular FormulaC67H128O6
Molecular Weight1029.75 g/mol
Exact Mass1028.97
IUPAC Name[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-41-39-36-32-30-28-26-23-20-17-14-11-8-5-2/h18,21,64H,4-17,19-20,22-63H2,1-3H3/b21-18-
InChIKeyCBTGSWRBWIYKTA-UZYVYHOESA-N
XLogP22.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds62
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.75
LogP ≤ 522.45
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 [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate with MolForge

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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-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate?
The IUPAC name of [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate (CID 165194146) is [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate.
What is the SMILES notation for [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate?
The canonical SMILES for [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate?
The InChIKey is CBTGSWRBWIYKTA-UZYVYHOESA-N. The full InChI is InChI=1S/C67H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-41-39-36-32-30-28-26-23-20-17-14-11-8-5-2/h18,21,64H,4-17,19-20,22-63H2,1-3H3/b21-18-.
What are the key properties of [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate?
[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate has a molecular weight of 1029.75 g/mol, XLogP of 22.45, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] hexacosanoate is sourced from PubChem (CID 165194146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).