[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate

C61H112O6 — CID 138144444

IUPAC[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate
SMILESCC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,58H,4-8,10-11,13-14,16-17,19-20,22-23,25-57H2,1-3H3/b12-9-,18-15-,24-21-
InChIKeyDKMSQJQTQOEWJU-XCXJLBIRSA-N
MW941.56 g/mol
LogP19.66
Rot. Bonds54

About [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate

[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate (PubChem CID 138144444) has the molecular formula C61H112O6 and a molecular weight of 941.56 g/mol. Its IUPAC name is [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate.

Molecular Properties

Compound Name[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate
PubChem CID138144444
Molecular FormulaC61H112O6
Molecular Weight941.56 g/mol
Exact Mass940.85
IUPAC Name[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate
SMILESCC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,58H,4-8,10-11,13-14,16-17,19-20,22-23,25-57H2,1-3H3/b12-9-,18-15-,24-21-
InChIKeyDKMSQJQTQOEWJU-XCXJLBIRSA-N
XLogP19.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.56
LogP ≤ 519.66
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': 'polyene', 'substructure': 'N/A'}

Analyze [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate 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-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate
CID 138190744
[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138242031
(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
CID 138312817
[3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate
CID 138174082
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
CID 138241052
[3-heptadecanoyloxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138288178
[2-heptadecanoyloxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] nonadecanoate
CID 134773088
[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
CID 138209773
[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138229749
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138194135
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
CID 138162427
[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
CID 138192046

Frequently Asked Questions

What is the IUPAC name of [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate?
The IUPAC name of [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate (CID 138144444) is [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate.
What is the SMILES notation for [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate?
The canonical SMILES for [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate?
The InChIKey is DKMSQJQTQOEWJU-XCXJLBIRSA-N. The full InChI is InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,58H,4-8,10-11,13-14,16-17,19-20,22-23,25-57H2,1-3H3/b12-9-,18-15-,24-21-.
What are the key properties of [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate?
[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate has a molecular weight of 941.56 g/mol, XLogP of 19.66, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138144444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).