2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate

C23H38O5 — CID 91024387

IUPAC2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILESCCCCCC=CC[C@H](O)C=CC=CCC=CCCCC(=O)OCC(O)CO
InChIInChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(25)17-14-11-8-6-7-9-12-15-18-23(27)28-20-22(26)19-24/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/t21-,22?/m0/s1
InChIKeyHGGUNLWOMAXWQW-HMTLIYDFSA-N
MW394.55 g/mol
LogP4.00
Rot. Bonds17

About 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate

2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 91024387) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate
PubChem CID91024387
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILESCCCCCC=CC[C@H](O)C=CC=CCC=CCCCC(=O)OCC(O)CO
InChIInChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(25)17-14-11-8-6-7-9-12-15-18-23(27)28-20-22(26)19-24/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/t21-,22?/m0/s1
InChIKeyHGGUNLWOMAXWQW-HMTLIYDFSA-N
XLogP4.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Arachidonylglycerol
CID 5282280
12S-Hete
CID 5283155
(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate
CID 16019980
8(S)-Hete
CID 5283154
Resolvin D1
CID 44251266
Resolvin D2
CID 11383310
12-Hydroxy-5,8,10,14-eicosatetraenoic acid
CID 13786989
11-Hete
CID 14123410
1-Monoarachidin
CID 5282281
12(R)-Hete
CID 5283156
12S-HpETE
CID 5280892
12-Hydroxyeicosapentaenoic acid
CID 10041593

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate?
The IUPAC name of 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 91024387) is 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate.
What is the SMILES notation for 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate?
The canonical SMILES for 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate is CCCCCC=CC[C@H](O)C=CC=CCC=CCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate?
The InChIKey is HGGUNLWOMAXWQW-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(25)17-14-11-8-6-7-9-12-15-18-23(27)28-20-22(26)19-24/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/t21-,22?/m0/s1.
What are the key properties of 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate?
2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 394.55 g/mol, XLogP of 4.00, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (12S)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 91024387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).