[2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate

C61H114O6 — CID 165336118

IUPAC[2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-36-26-23-20-17-14-11-8-5-2/h23,26,28-29,58H,4-22,24-25,27,30-57H2,1-3H3/b26-23-,29-28-
InChIKeyZNLSYOCBIWJGGB-YJMNQSODSA-N
MW943.58 g/mol
LogP19.88
Rot. Bonds55

About [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate

[2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate (PubChem CID 165336118) has the molecular formula C61H114O6 and a molecular weight of 943.58 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

Compound Name[2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate
PubChem CID165336118
Molecular FormulaC61H114O6
Molecular Weight943.58 g/mol
Exact Mass942.86
IUPAC Name[2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-36-26-23-20-17-14-11-8-5-2/h23,26,28-29,58H,4-22,24-25,27,30-57H2,1-3H3/b26-23-,29-28-
InChIKeyZNLSYOCBIWJGGB-YJMNQSODSA-N
XLogP19.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.58
LogP ≤ 519.88
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-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate?
The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate (CID 165336118) is [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate.
What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate?
The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.
What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate?
The InChIKey is ZNLSYOCBIWJGGB-YJMNQSODSA-N. The full InChI is InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-36-26-23-20-17-14-11-8-5-2/h23,26,28-29,58H,4-22,24-25,27,30-57H2,1-3H3/b26-23-,29-28-.
What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate?
[2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 943.58 g/mol, XLogP of 19.88, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165336118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).