2-fluoro-3-octyl-2-undecyltetradecanoic acid

C33H65FO2 — CID 175533993

IUPAC2-fluoro-3-octyl-2-undecyltetradecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCC)C(F)(CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H65FO2/c1-4-7-10-13-16-18-20-23-26-29-31(28-25-22-15-12-9-6-3)33(34,32(35)36)30-27-24-21-19-17-14-11-8-5-2/h31H,4-30H2,1-3H3,(H,35,36)
InChIKeyXLOFNQBQFRKJJG-UHFFFAOYSA-N
MW512.88 g/mol
LogP11.99
Rot. Bonds29

About 2-fluoro-3-octyl-2-undecyltetradecanoic acid

2-fluoro-3-octyl-2-undecyltetradecanoic acid (PubChem CID 175533993) has the molecular formula C33H65FO2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 2-fluoro-3-octyl-2-undecyltetradecanoic acid.

Molecular Properties

Compound Name2-fluoro-3-octyl-2-undecyltetradecanoic acid
PubChem CID175533993
Molecular FormulaC33H65FO2
Molecular Weight512.88 g/mol
Exact Mass512.50
IUPAC Name2-fluoro-3-octyl-2-undecyltetradecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCC)C(F)(CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H65FO2/c1-4-7-10-13-16-18-20-23-26-29-31(28-25-22-15-12-9-6-3)33(34,32(35)36)30-27-24-21-19-17-14-11-8-5-2/h31H,4-30H2,1-3H3,(H,35,36)
InChIKeyXLOFNQBQFRKJJG-UHFFFAOYSA-N
XLogP11.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 511.99
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

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2,2-difluoroheptanoic acid
CID 14928309
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
(2-carboxy-3-decyltetradecan-2-yl)-trimethylazanium
CID 122612624
(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium
CID 122611275
4-(trifluoromethyl)decanoic acid
CID 88597361
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-octyl-2-undecyltetradecanoic acid?
The IUPAC name of 2-fluoro-3-octyl-2-undecyltetradecanoic acid (CID 175533993) is 2-fluoro-3-octyl-2-undecyltetradecanoic acid.
What is the SMILES notation for 2-fluoro-3-octyl-2-undecyltetradecanoic acid?
The canonical SMILES for 2-fluoro-3-octyl-2-undecyltetradecanoic acid is CCCCCCCCCCCC(CCCCCCCC)C(F)(CCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-fluoro-3-octyl-2-undecyltetradecanoic acid?
The InChIKey is XLOFNQBQFRKJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65FO2/c1-4-7-10-13-16-18-20-23-26-29-31(28-25-22-15-12-9-6-3)33(34,32(35)36)30-27-24-21-19-17-14-11-8-5-2/h31H,4-30H2,1-3H3,(H,35,36).
What are the key properties of 2-fluoro-3-octyl-2-undecyltetradecanoic acid?
2-fluoro-3-octyl-2-undecyltetradecanoic acid has a molecular weight of 512.88 g/mol, XLogP of 11.99, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-octyl-2-undecyltetradecanoic acid is sourced from PubChem (CID 175533993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).