2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate

C25H40O4 — CID 88995666

IUPAC2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(O)CO
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h12-21,24,26-27H,2-11,22-23H2,1H3
InChIKeyGUQTWKCUJBYLSV-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.58
Rot. Bonds18

About 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate

2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate (PubChem CID 88995666) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
PubChem CID88995666
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(O)CO
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h12-21,24,26-27H,2-11,22-23H2,1H3
InChIKeyGUQTWKCUJBYLSV-UHFFFAOYSA-N
XLogP5.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
[(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate
CID 101215595
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
CID 71327547
2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 19877466
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate
CID 162989792

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate?
The IUPAC name of 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate (CID 88995666) is 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate is CCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate?
The InChIKey is GUQTWKCUJBYLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h12-21,24,26-27H,2-11,22-23H2,1H3.
What are the key properties of 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate?
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate has a molecular weight of 404.59 g/mol, XLogP of 5.58, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 88995666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).