1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C23H38O5 — CID 156963880

IUPAC1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
SMILESO=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)OC(CO)CO
InChIInChI=1S/C23H38O5/c24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23(27)28-22(20-25)21-26/h1,3-4,6-7,9-10,12,22,24-26H,2,5,8,11,13-21H2/b3-1-,6-4-,9-7-,12-10-
InChIKeyCDWWGCTURBRHSW-DTLRTWKJSA-N
MW394.55 g/mol
LogP4.00
Rot. Bonds18

About 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156963880) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
PubChem CID156963880
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
SMILESO=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)OC(CO)CO
InChIInChI=1S/C23H38O5/c24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23(27)28-22(20-25)21-26/h1,3-4,6-7,9-10,12,22,24-26H,2,5,8,11,13-21H2/b3-1-,6-4-,9-7-,12-10-
InChIKeyCDWWGCTURBRHSW-DTLRTWKJSA-N
XLogP4.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.00
H-Bond Donors ≤ 53
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 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate with MolForge

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Related Compounds

1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate
CID 158723826
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
CID 157007464
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
CID 157007879
1,3-dihydroxypropan-2-yl icosanoate;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
CID 137377427
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
CID 157005802
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate
CID 157006218
1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 158569182
[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134738375
[(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
CID 162869873
[(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 53478233

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 156963880) is 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?
The InChIKey is CDWWGCTURBRHSW-DTLRTWKJSA-N. The full InChI is InChI=1S/C23H38O5/c24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23(27)28-22(20-25)21-26/h1,3-4,6-7,9-10,12,22,24-26H,2,5,8,11,13-21H2/b3-1-,6-4-,9-7-,12-10-.
What are the key properties of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 394.55 g/mol, XLogP of 4.00, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156963880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).