5-hydroxyheptacosanoic acid

C27H54O3 — CID 163195746

IUPAC5-hydroxyheptacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O
InChIInChI=1S/C27H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-22-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30)
InChIKeyNCIDBTCEIKGWPG-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.81
Rot. Bonds25

About 5-hydroxyheptacosanoic acid

5-hydroxyheptacosanoic acid (PubChem CID 163195746) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 5-hydroxyheptacosanoic acid.

Molecular Properties

Compound Name5-hydroxyheptacosanoic acid
PubChem CID163195746
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name5-hydroxyheptacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O
InChIInChI=1S/C27H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-22-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30)
InChIKeyNCIDBTCEIKGWPG-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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyheptacosanoic acid?
The IUPAC name of 5-hydroxyheptacosanoic acid (CID 163195746) is 5-hydroxyheptacosanoic acid.
What is the SMILES notation for 5-hydroxyheptacosanoic acid?
The canonical SMILES for 5-hydroxyheptacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O.
What is the InChIKey of 5-hydroxyheptacosanoic acid?
The InChIKey is NCIDBTCEIKGWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-22-25-27(29)30/h26,28H,2-25H2,1H3,(H,29,30).
What are the key properties of 5-hydroxyheptacosanoic acid?
5-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 5-hydroxyheptacosanoic acid is sourced from PubChem (CID 163195746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).