21-hydroxypentacosanoic acid

C25H50O3 — CID 169277058

IUPAC21-hydroxypentacosanoic acid
SMILESCCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C25H50O3/c1-2-3-21-24(26)22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-23-25(27)28/h24,26H,2-23H2,1H3,(H,27,28)
InChIKeyMDKHGWSPHBIOAM-UHFFFAOYSA-N
MW398.67 g/mol
LogP8.03
Rot. Bonds23

About 21-hydroxypentacosanoic acid

21-hydroxypentacosanoic acid (PubChem CID 169277058) has the molecular formula C25H50O3 and a molecular weight of 398.67 g/mol. Its IUPAC name is 21-hydroxypentacosanoic acid.

Molecular Properties

Compound Name21-hydroxypentacosanoic acid
PubChem CID169277058
Molecular FormulaC25H50O3
Molecular Weight398.67 g/mol
Exact Mass398.38
IUPAC Name21-hydroxypentacosanoic acid
SMILESCCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C25H50O3/c1-2-3-21-24(26)22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-23-25(27)28/h24,26H,2-23H2,1H3,(H,27,28)
InChIKeyMDKHGWSPHBIOAM-UHFFFAOYSA-N
XLogP8.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of 21-hydroxypentacosanoic acid?
The IUPAC name of 21-hydroxypentacosanoic acid (CID 169277058) is 21-hydroxypentacosanoic acid.
What is the SMILES notation for 21-hydroxypentacosanoic acid?
The canonical SMILES for 21-hydroxypentacosanoic acid is CCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-hydroxypentacosanoic acid?
The InChIKey is MDKHGWSPHBIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O3/c1-2-3-21-24(26)22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-23-25(27)28/h24,26H,2-23H2,1H3,(H,27,28).
What are the key properties of 21-hydroxypentacosanoic acid?
21-hydroxypentacosanoic acid has a molecular weight of 398.67 g/mol, XLogP of 8.03, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-hydroxypentacosanoic acid is sourced from PubChem (CID 169277058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).