[2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate

C65H124O6 — CID 165200066

IUPAC[2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-39-36-30-28-26-23-20-17-14-11-8-5-2/h28,30,62H,4-27,29,31-61H2,1-3H3/b30-28-
InChIKeyCYUJYCZPZJCBFW-HYOGKJQXSA-N
MW1001.70 g/mol
LogP21.67
Rot. Bonds60

About [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate

[2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate (PubChem CID 165200066) has the molecular formula C65H124O6 and a molecular weight of 1001.70 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate.

Molecular Properties

Compound Name[2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate
PubChem CID165200066
Molecular FormulaC65H124O6
Molecular Weight1001.70 g/mol
Exact Mass1000.94
IUPAC Name[2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-39-36-30-28-26-23-20-17-14-11-8-5-2/h28,30,62H,4-27,29,31-61H2,1-3H3/b30-28-
InChIKeyCYUJYCZPZJCBFW-HYOGKJQXSA-N
XLogP21.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.70
LogP ≤ 521.67
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-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] 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 [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate?
The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate (CID 165200066) is [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate.
What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate?
The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate?
The InChIKey is CYUJYCZPZJCBFW-HYOGKJQXSA-N. The full InChI is InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-39-36-30-28-26-23-20-17-14-11-8-5-2/h28,30,62H,4-27,29,31-61H2,1-3H3/b30-28-.
What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate?
[2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate has a molecular weight of 1001.70 g/mol, XLogP of 21.67, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-henicos-11-enoyl]oxy-3-pentadecanoyloxypropyl] hexacosanoate is sourced from PubChem (CID 165200066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).