[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate

C66H126O6 — CID 138219506

IUPAC[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h35,39,63H,4-34,36-38,40-62H2,1-3H3/b39-35-
InChIKeyNJZVAKAJMIBPLJ-ICKFRXAFSA-N
MW1015.73 g/mol
LogP22.06
Rot. Bonds61

About [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate

[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate (PubChem CID 138219506) has the molecular formula C66H126O6 and a molecular weight of 1015.73 g/mol. Its IUPAC name is [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate
PubChem CID138219506
Molecular FormulaC66H126O6
Molecular Weight1015.73 g/mol
Exact Mass1014.96
IUPAC Name[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h35,39,63H,4-34,36-38,40-62H2,1-3H3/b39-35-
InChIKeyNJZVAKAJMIBPLJ-ICKFRXAFSA-N
XLogP22.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.73
LogP ≤ 522.06
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-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate?
The IUPAC name of [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate (CID 138219506) is [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate.
What is the SMILES notation for [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate?
The canonical SMILES for [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate is CCCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate?
The InChIKey is NJZVAKAJMIBPLJ-ICKFRXAFSA-N. The full InChI is InChI=1S/C66H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h35,39,63H,4-34,36-38,40-62H2,1-3H3/b39-35-.
What are the key properties of [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate?
[2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate has a molecular weight of 1015.73 g/mol, XLogP of 22.06, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-henicos-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate is sourced from PubChem (CID 138219506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).