2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate

C25H40O6 — CID 123884402

IUPAC2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate
SMILESCCC=CCC=CC=CC(O)CC(O)C=CC=CCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C25H40O6/c1-2-3-4-5-7-10-13-16-22(27)19-23(28)17-14-11-8-6-9-12-15-18-25(30)31-21-24(29)20-26/h3-4,7-8,10-11,13-14,16-17,22-24,26-29H,2,5-6,9,12,15,18-21H2,1H3
InChIKeyYGZVGUVFXFVOQN-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.53
Rot. Bonds18

About 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate

2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate (PubChem CID 123884402) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate
PubChem CID123884402
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate
SMILESCCC=CCC=CC=CC(O)CC(O)C=CC=CCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C25H40O6/c1-2-3-4-5-7-10-13-16-22(27)19-23(28)17-14-11-8-6-9-12-15-18-25(30)31-21-24(29)20-26/h3-4,7-8,10-11,13-14,16-17,22-24,26-29H,2,5-6,9,12,15,18-21H2,1H3
InChIKeyYGZVGUVFXFVOQN-UHFFFAOYSA-N
XLogP3.53
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl (8E,10Z,13Z,16Z,19Z)-7-hydroperoxydocosa-8,10,13,16,19-pentaenoate
CID 118040687
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 157003845
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157002854
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate
CID 157004313
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003110
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003272
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
CID 157004521
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157004284

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate?
The IUPAC name of 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate (CID 123884402) is 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate.
What is the SMILES notation for 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate?
The canonical SMILES for 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate is CCC=CCC=CC=CC(O)CC(O)C=CC=CCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate?
The InChIKey is YGZVGUVFXFVOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O6/c1-2-3-4-5-7-10-13-16-22(27)19-23(28)17-14-11-8-6-9-12-15-18-25(30)31-21-24(29)20-26/h3-4,7-8,10-11,13-14,16-17,22-24,26-29H,2,5-6,9,12,15,18-21H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate?
2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate has a molecular weight of 436.59 g/mol, XLogP of 3.53, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate is sourced from PubChem (CID 123884402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).