[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate

C63H120O6 — CID 165187732

IUPAC[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h24,27,60H,4-23,25-26,28-59H2,1-3H3/b27-24-
InChIKeyBBZQMFZOHIIMJK-PNHLSOANSA-N
MW973.65 g/mol
LogP20.89
Rot. Bonds58

About [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate

[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate (PubChem CID 165187732) has the molecular formula C63H120O6 and a molecular weight of 973.65 g/mol. Its IUPAC name is [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate.

Molecular Properties

Compound Name[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate
PubChem CID165187732
Molecular FormulaC63H120O6
Molecular Weight973.65 g/mol
Exact Mass972.91
IUPAC Name[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h24,27,60H,4-23,25-26,28-59H2,1-3H3/b27-24-
InChIKeyBBZQMFZOHIIMJK-PNHLSOANSA-N
XLogP20.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.65
LogP ≤ 520.89
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)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate 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)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate?
The IUPAC name of [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate (CID 165187732) is [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate.
What is the SMILES notation for [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate?
The canonical SMILES for [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate?
The InChIKey is BBZQMFZOHIIMJK-PNHLSOANSA-N. The full InChI is InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h24,27,60H,4-23,25-26,28-59H2,1-3H3/b27-24-.
What are the key properties of [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate?
[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate has a molecular weight of 973.65 g/mol, XLogP of 20.89, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate is sourced from PubChem (CID 165187732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).