(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate

C77H148O6 — CID 165279320

IUPAC(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H148O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-39-40-41-43-44-46-48-50-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-51-49-47-45-42-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h29,31,74H,4-28,30,32-73H2,1-3H3/b31-29-
InChIKeyQCMZTTJXCRDVPM-YCNYHXFESA-N
MW1170.02 g/mol
LogP26.35
Rot. Bonds72

About (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate

(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate (PubChem CID 165279320) has the molecular formula C77H148O6 and a molecular weight of 1170.02 g/mol. Its IUPAC name is (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate.

Molecular Properties

Compound Name(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate
PubChem CID165279320
Molecular FormulaC77H148O6
Molecular Weight1170.02 g/mol
Exact Mass1169.13
IUPAC Name(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H148O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-39-40-41-43-44-46-48-50-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-51-49-47-45-42-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h29,31,74H,4-28,30,32-73H2,1-3H3/b31-29-
InChIKeyQCMZTTJXCRDVPM-YCNYHXFESA-N
XLogP26.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.02
LogP ≤ 526.35
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 (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate?
The IUPAC name of (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate (CID 165279320) is (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate.
What is the SMILES notation for (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate?
The canonical SMILES for (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate?
The InChIKey is QCMZTTJXCRDVPM-YCNYHXFESA-N. The full InChI is InChI=1S/C77H148O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-39-40-41-43-44-46-48-50-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-51-49-47-45-42-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h29,31,74H,4-28,30,32-73H2,1-3H3/b31-29-.
What are the key properties of (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate?
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate has a molecular weight of 1170.02 g/mol, XLogP of 26.35, 72 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165279320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).