[3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate

C39H64O5 — CID 10145631

IUPAC[3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate
SMILESCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCC
InChIInChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-20,37,40H,3-8,21-36H2,1-2H3/b11-9+,12-10+,15-13+,16-14+,19-17+,20-18+
InChIKeyYRXCQVGNSCFRFZ-KYSNBPAQSA-N
MW612.94 g/mol
LogP10.61
Rot. Bonds30

About [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate

[3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate (PubChem CID 10145631) has the molecular formula C39H64O5 and a molecular weight of 612.94 g/mol. Its IUPAC name is [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate
PubChem CID10145631
Molecular FormulaC39H64O5
Molecular Weight612.94 g/mol
Exact Mass612.48
IUPAC Name[3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate
SMILESCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCC
InChIInChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-20,37,40H,3-8,21-36H2,1-2H3/b11-9+,12-10+,15-13+,16-14+,19-17+,20-18+
InChIKeyYRXCQVGNSCFRFZ-KYSNBPAQSA-N
XLogP10.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-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

(2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate
CID 134750270
(3-hydroxy-2-tridecanoyloxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate
CID 134765634
[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate
CID 134735765
[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 134760253
[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate
CID 134746145
2,3-di(octadeca-9,11,13-trienoyloxy)propyl octadeca-9,11,13-trienoate
CID 78407180
[2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate
CID 6325132
[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
CID 138208540
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 53478025
[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
CID 134750720
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478383
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477976

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate?
The IUPAC name of [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate (CID 10145631) is [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate.
What is the SMILES notation for [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate?
The canonical SMILES for [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate is CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCC.
What is the InChIKey of [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate?
The InChIKey is YRXCQVGNSCFRFZ-KYSNBPAQSA-N. The full InChI is InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-20,37,40H,3-8,21-36H2,1-2H3/b11-9+,12-10+,15-13+,16-14+,19-17+,20-18+.
What are the key properties of [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate?
[3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate has a molecular weight of 612.94 g/mol, XLogP of 10.61, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E,13E)-octadeca-9,11,13-trienoate is sourced from PubChem (CID 10145631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).