5-(1,2,3-trihydroxypropyl)henicosanoic acid

C24H48O5 — CID 150921845

IUPAC5-(1,2,3-trihydroxypropyl)henicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCC(=O)O)C(O)C(O)CO
InChIInChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(18-16-19-23(27)28)24(29)22(26)20-25/h21-22,24-26,29H,2-20H2,1H3,(H,27,28)
InChIKeyLEEOUGMBYUPWAZ-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.44
Rot. Bonds22

About 5-(1,2,3-trihydroxypropyl)henicosanoic acid

5-(1,2,3-trihydroxypropyl)henicosanoic acid (PubChem CID 150921845) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is 5-(1,2,3-trihydroxypropyl)henicosanoic acid.

Molecular Properties

Compound Name5-(1,2,3-trihydroxypropyl)henicosanoic acid
PubChem CID150921845
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name5-(1,2,3-trihydroxypropyl)henicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCC(=O)O)C(O)C(O)CO
InChIInChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(18-16-19-23(27)28)24(29)22(26)20-25/h21-22,24-26,29H,2-20H2,1H3,(H,27,28)
InChIKeyLEEOUGMBYUPWAZ-UHFFFAOYSA-N
XLogP5.44
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.44
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

4-pentyldodecane-1,2,3-triol
CID 175047891
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
octanoic acid;tridecane-1,2,3-triol
CID 162007847
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
5,6-dihydroxyoctadecanoic acid
CID 5282926
5-hydroxyhexadecanoic acid
CID 5312761
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
hexadecanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122612949
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3-trihydroxypropyl)henicosanoic acid?
The IUPAC name of 5-(1,2,3-trihydroxypropyl)henicosanoic acid (CID 150921845) is 5-(1,2,3-trihydroxypropyl)henicosanoic acid.
What is the SMILES notation for 5-(1,2,3-trihydroxypropyl)henicosanoic acid?
The canonical SMILES for 5-(1,2,3-trihydroxypropyl)henicosanoic acid is CCCCCCCCCCCCCCCCC(CCCC(=O)O)C(O)C(O)CO.
What is the InChIKey of 5-(1,2,3-trihydroxypropyl)henicosanoic acid?
The InChIKey is LEEOUGMBYUPWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(18-16-19-23(27)28)24(29)22(26)20-25/h21-22,24-26,29H,2-20H2,1H3,(H,27,28).
What are the key properties of 5-(1,2,3-trihydroxypropyl)henicosanoic acid?
5-(1,2,3-trihydroxypropyl)henicosanoic acid has a molecular weight of 416.64 g/mol, XLogP of 5.44, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3-trihydroxypropyl)henicosanoic acid is sourced from PubChem (CID 150921845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).