2-(8-fluorooctyl)-2-methylpentadecanoic acid

C24H47FO2 — CID 175368880

IUPAC2-(8-fluorooctyl)-2-methylpentadecanoic acid
SMILESCCCCCCCCCCCCCC(C)(CCCCCCCCF)C(=O)O
InChIInChI=1S/C24H47FO2/c1-3-4-5-6-7-8-9-10-11-14-17-20-24(2,23(26)27)21-18-15-12-13-16-19-22-25/h3-22H2,1-2H3,(H,26,27)
InChIKeyWBPLMJZFMIEWDO-UHFFFAOYSA-N
MW386.64 g/mol
LogP8.48
Rot. Bonds21

About 2-(8-fluorooctyl)-2-methylpentadecanoic acid

2-(8-fluorooctyl)-2-methylpentadecanoic acid (PubChem CID 175368880) has the molecular formula C24H47FO2 and a molecular weight of 386.64 g/mol. Its IUPAC name is 2-(8-fluorooctyl)-2-methylpentadecanoic acid.

Molecular Properties

Compound Name2-(8-fluorooctyl)-2-methylpentadecanoic acid
PubChem CID175368880
Molecular FormulaC24H47FO2
Molecular Weight386.64 g/mol
Exact Mass386.36
IUPAC Name2-(8-fluorooctyl)-2-methylpentadecanoic acid
SMILESCCCCCCCCCCCCCC(C)(CCCCCCCCF)C(=O)O
InChIInChI=1S/C24H47FO2/c1-3-4-5-6-7-8-9-10-11-14-17-20-24(2,23(26)27)21-18-15-12-13-16-19-22-25/h3-22H2,1-2H3,(H,26,27)
InChIKeyWBPLMJZFMIEWDO-UHFFFAOYSA-N
XLogP8.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.64
LogP ≤ 58.48
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

2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
2-butyl-2-methylhexanoic acid
CID 15930803
2-hexyl-2-methyldodecanedioic acid
CID 90370691
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-methyl-2-propylnonanedioic acid
CID 160508376
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluorooctyl)-2-methylpentadecanoic acid?
The IUPAC name of 2-(8-fluorooctyl)-2-methylpentadecanoic acid (CID 175368880) is 2-(8-fluorooctyl)-2-methylpentadecanoic acid.
What is the SMILES notation for 2-(8-fluorooctyl)-2-methylpentadecanoic acid?
The canonical SMILES for 2-(8-fluorooctyl)-2-methylpentadecanoic acid is CCCCCCCCCCCCCC(C)(CCCCCCCCF)C(=O)O.
What is the InChIKey of 2-(8-fluorooctyl)-2-methylpentadecanoic acid?
The InChIKey is WBPLMJZFMIEWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47FO2/c1-3-4-5-6-7-8-9-10-11-14-17-20-24(2,23(26)27)21-18-15-12-13-16-19-22-25/h3-22H2,1-2H3,(H,26,27).
What are the key properties of 2-(8-fluorooctyl)-2-methylpentadecanoic acid?
2-(8-fluorooctyl)-2-methylpentadecanoic acid has a molecular weight of 386.64 g/mol, XLogP of 8.48, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluorooctyl)-2-methylpentadecanoic acid is sourced from PubChem (CID 175368880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).