19,20,21-trihydroxyhenicosanoic acid

C21H42O5 — CID 54189389

IUPAC19,20,21-trihydroxyhenicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCC(O)C(O)CO
InChIInChI=1S/C21H42O5/c22-18-20(24)19(23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(25)26/h19-20,22-24H,1-18H2,(H,25,26)
InChIKeyPHKOQZOJBOMRIM-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.42
Rot. Bonds20

About 19,20,21-trihydroxyhenicosanoic acid

19,20,21-trihydroxyhenicosanoic acid (PubChem CID 54189389) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 19,20,21-trihydroxyhenicosanoic acid.

Molecular Properties

Compound Name19,20,21-trihydroxyhenicosanoic acid
PubChem CID54189389
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name19,20,21-trihydroxyhenicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCC(O)C(O)CO
InChIInChI=1S/C21H42O5/c22-18-20(24)19(23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(25)26/h19-20,22-24H,1-18H2,(H,25,26)
InChIKeyPHKOQZOJBOMRIM-UHFFFAOYSA-N
XLogP4.42
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 14556981
octanoic acid;tridecane-1,2,3-triol
CID 162007847
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
17,18,19-trihydroxypentatriacontanedioic acid
CID 22665136
(19R,20R)-19,20-dihydroxydocosanoic acid
CID 131704445
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
15,16,17-trihydroxyheptadecan-2-one
CID 54276574
18,19-dihydroxynonadecanoic acid
CID 87167042
bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)
CID 122129470
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
5,6-dihydroxyoctadecanoic acid
CID 5282926

Frequently Asked Questions

What is the IUPAC name of 19,20,21-trihydroxyhenicosanoic acid?
The IUPAC name of 19,20,21-trihydroxyhenicosanoic acid (CID 54189389) is 19,20,21-trihydroxyhenicosanoic acid.
What is the SMILES notation for 19,20,21-trihydroxyhenicosanoic acid?
The canonical SMILES for 19,20,21-trihydroxyhenicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCC(O)C(O)CO.
What is the InChIKey of 19,20,21-trihydroxyhenicosanoic acid?
The InChIKey is PHKOQZOJBOMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c22-18-20(24)19(23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(25)26/h19-20,22-24H,1-18H2,(H,25,26).
What are the key properties of 19,20,21-trihydroxyhenicosanoic acid?
19,20,21-trihydroxyhenicosanoic acid has a molecular weight of 374.56 g/mol, XLogP of 4.42, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20,21-trihydroxyhenicosanoic acid is sourced from PubChem (CID 54189389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).