25-fluoro-13-methylpentacosanoic acid

C26H51FO2 — CID 89234036

IUPAC25-fluoro-13-methylpentacosanoic acid
SMILESCC(CCCCCCCCCCCCF)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C26H51FO2/c1-25(21-17-13-9-5-2-3-8-12-16-20-24-27)22-18-14-10-6-4-7-11-15-19-23-26(28)29/h25H,2-24H2,1H3,(H,28,29)
InChIKeyZZZDHBCYDSSLBU-UHFFFAOYSA-N
MW414.69 g/mol
LogP9.26
Rot. Bonds24

About 25-fluoro-13-methylpentacosanoic acid

25-fluoro-13-methylpentacosanoic acid (PubChem CID 89234036) has the molecular formula C26H51FO2 and a molecular weight of 414.69 g/mol. Its IUPAC name is 25-fluoro-13-methylpentacosanoic acid.

Molecular Properties

Compound Name25-fluoro-13-methylpentacosanoic acid
PubChem CID89234036
Molecular FormulaC26H51FO2
Molecular Weight414.69 g/mol
Exact Mass414.39
IUPAC Name25-fluoro-13-methylpentacosanoic acid
SMILESCC(CCCCCCCCCCCCF)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C26H51FO2/c1-25(21-17-13-9-5-2-3-8-12-16-20-24-27)22-18-14-10-6-4-7-11-15-19-23-26(28)29/h25H,2-24H2,1H3,(H,28,29)
InChIKeyZZZDHBCYDSSLBU-UHFFFAOYSA-N
XLogP9.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

18-fluoro-10-methyloctadecanoic acid
CID 10013
19-methylheptatriacontanedioic acid
CID 141009772
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
12,17-dimethyloctadecanoic acid
CID 123475021
8-fluorooctanoic acid
CID 9616
17-fluoroheptadecanoic acid
CID 13401115
11,15-dimethylhexadecanoic acid
CID 5282701
8-methylhexadecanoic acid
CID 5312298
8,12-dimethyltridecanoic acid
CID 101005175
(11S)-11-methylhexadecanoic acid
CID 162980930
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894

Frequently Asked Questions

What is the IUPAC name of 25-fluoro-13-methylpentacosanoic acid?
The IUPAC name of 25-fluoro-13-methylpentacosanoic acid (CID 89234036) is 25-fluoro-13-methylpentacosanoic acid.
What is the SMILES notation for 25-fluoro-13-methylpentacosanoic acid?
The canonical SMILES for 25-fluoro-13-methylpentacosanoic acid is CC(CCCCCCCCCCCCF)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 25-fluoro-13-methylpentacosanoic acid?
The InChIKey is ZZZDHBCYDSSLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51FO2/c1-25(21-17-13-9-5-2-3-8-12-16-20-24-27)22-18-14-10-6-4-7-11-15-19-23-26(28)29/h25H,2-24H2,1H3,(H,28,29).
What are the key properties of 25-fluoro-13-methylpentacosanoic acid?
25-fluoro-13-methylpentacosanoic acid has a molecular weight of 414.69 g/mol, XLogP of 9.26, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25-fluoro-13-methylpentacosanoic acid is sourced from PubChem (CID 89234036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).