(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C52H94O6 — CID 138116361

IUPAC(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
SMILESCCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h22,24-28,49H,4-21,23,29-48H2,1-3H3/b24-22-,26-25-,28-27-
InChIKeyABSTVELHXWTDKA-KTQOIDRGSA-N
MW815.32 g/mol
LogP16.15
Rot. Bonds45

About (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138116361) has the molecular formula C52H94O6 and a molecular weight of 815.32 g/mol. Its IUPAC name is (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

Compound Name(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
PubChem CID138116361
Molecular FormulaC52H94O6
Molecular Weight815.32 g/mol
Exact Mass814.71
IUPAC Name(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
SMILESCCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h22,24-28,49H,4-21,23,29-48H2,1-3H3/b24-22-,26-25-,28-27-
InChIKeyABSTVELHXWTDKA-KTQOIDRGSA-N
XLogP16.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.32
LogP ≤ 516.15
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-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate 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

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138169303
[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138194342
[3-dodecanoyloxy-2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropyl] docosanoate
CID 138262142
[2-nonadecanoyloxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138278144
[1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138213515
[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 138152521
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138166033
(2-icosanoyloxy-3-tetradecanoyloxypropyl) (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
CID 138273866
[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138162072
[1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate
CID 138303593
2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138305334
[3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
CID 138133492

Frequently Asked Questions

What is the IUPAC name of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
The IUPAC name of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138116361) is (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.
What is the SMILES notation for (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
The canonical SMILES for (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
The InChIKey is ABSTVELHXWTDKA-KTQOIDRGSA-N. The full InChI is InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h22,24-28,49H,4-21,23,29-48H2,1-3H3/b24-22-,26-25-,28-27-.
What are the key properties of (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 815.32 g/mol, XLogP of 16.15, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentadecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138116361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).