2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate

C23H36O4 — CID 87090820

IUPAC2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(O)CO
InChIInChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h10-19,22,24-25H,2-9,20-21H2,1H3/b11-10+,13-12+,15-14+,17-16+,19-18+
InChIKeyKFWNEOJLDXABRC-METXMMQOSA-N
MW376.54 g/mol
LogP4.80
Rot. Bonds16

About 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate

2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate (PubChem CID 87090820) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
PubChem CID87090820
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(O)CO
InChIInChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h10-19,22,24-25H,2-9,20-21H2,1H3/b11-10+,13-12+,15-14+,17-16+,19-18+
InChIKeyKFWNEOJLDXABRC-METXMMQOSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.80
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'}

Analyze 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate 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

2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
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 (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
The IUPAC name of 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate (CID 87090820) is 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
The InChIKey is KFWNEOJLDXABRC-METXMMQOSA-N. The full InChI is InChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h10-19,22,24-25H,2-9,20-21H2,1H3/b11-10+,13-12+,15-14+,17-16+,19-18+.
What are the key properties of 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate?
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate has a molecular weight of 376.54 g/mol, XLogP of 4.80, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 87090820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).