[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate

C45H82O5 — CID 134752668

IUPAC[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,43,46H,3-11,13,15-17,19,21-25,27,29-42H2,1-2H3/b14-12+,20-18+,28-26+/t43-/m0/s1
InChIKeyNKZAQFRNJQYIMM-YWTIFPLASA-N
MW703.15 g/mol
LogP13.63
Rot. Bonds39

About [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate

[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate (PubChem CID 134752668) has the molecular formula C45H82O5 and a molecular weight of 703.15 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
PubChem CID134752668
Molecular FormulaC45H82O5
Molecular Weight703.15 g/mol
Exact Mass702.62
IUPAC Name[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,43,46H,3-11,13,15-17,19,21-25,27,29-42H2,1-2H3/b14-12+,20-18+,28-26+/t43-/m0/s1
InChIKeyNKZAQFRNJQYIMM-YWTIFPLASA-N
XLogP13.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 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

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478390
(1-hydroxy-3-tridecanoyloxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
CID 138211378
(1-dodecanoyloxy-3-hydroxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138212469
(1-hydroxy-3-nonadecanoyloxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138132206
[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134776609
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
CID 134724935
(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 164504879
[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
CID 162810939
[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
CID 163078626
[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
CID 134751030
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 53478222
[(2S)-1-hydroxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-7,10,13,16-tetraenoate
CID 162999472

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate (CID 134752668) is [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?
The InChIKey is NKZAQFRNJQYIMM-YWTIFPLASA-N. The full InChI is InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,43,46H,3-11,13,15-17,19,21-25,27,29-42H2,1-2H3/b14-12+,20-18+,28-26+/t43-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate?
[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate has a molecular weight of 703.15 g/mol, XLogP of 13.63, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134752668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).