21-hydroxyheptacosanoic acid

C27H54O3 — CID 169277079

IUPAC21-hydroxyheptacosanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C27H54O3/c1-2-3-4-20-23-26(28)24-21-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30)
InChIKeyQJYPEAVVSGBMFN-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.81
Rot. Bonds25

About 21-hydroxyheptacosanoic acid

21-hydroxyheptacosanoic acid (PubChem CID 169277079) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 21-hydroxyheptacosanoic acid.

Molecular Properties

Compound Name21-hydroxyheptacosanoic acid
PubChem CID169277079
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name21-hydroxyheptacosanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C27H54O3/c1-2-3-4-20-23-26(28)24-21-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30)
InChIKeyQJYPEAVVSGBMFN-UHFFFAOYSA-N
XLogP8.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.81
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

(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
20-hydroxyheptacosanoic acid
CID 169277503

Frequently Asked Questions

What is the IUPAC name of 21-hydroxyheptacosanoic acid?
The IUPAC name of 21-hydroxyheptacosanoic acid (CID 169277079) is 21-hydroxyheptacosanoic acid.
What is the SMILES notation for 21-hydroxyheptacosanoic acid?
The canonical SMILES for 21-hydroxyheptacosanoic acid is CCCCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-hydroxyheptacosanoic acid?
The InChIKey is QJYPEAVVSGBMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-2-3-4-20-23-26(28)24-21-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30).
What are the key properties of 21-hydroxyheptacosanoic acid?
21-hydroxyheptacosanoic acid has a molecular weight of 426.73 g/mol, XLogP of 8.81, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-hydroxyheptacosanoic acid is sourced from PubChem (CID 169277079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).