2,2-difluoro-3-hydroxy-3-methyloctanoic acid

C9H16F2O3 — CID 80558605

IUPAC2,2-difluoro-3-hydroxy-3-methyloctanoic acid
SMILESCCCCCC(C)(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H16F2O3/c1-3-4-5-6-8(2,14)9(10,11)7(12)13/h14H,3-6H2,1-2H3,(H,12,13)
InChIKeyXAAQONJYTLYZJY-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.04
Rot. Bonds6

About 2,2-difluoro-3-hydroxy-3-methyloctanoic acid

2,2-difluoro-3-hydroxy-3-methyloctanoic acid (PubChem CID 80558605) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-methyloctanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-methyloctanoic acid
PubChem CID80558605
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Name2,2-difluoro-3-hydroxy-3-methyloctanoic acid
SMILESCCCCCC(C)(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H16F2O3/c1-3-4-5-6-8(2,14)9(10,11)7(12)13/h14H,3-6H2,1-2H3,(H,12,13)
InChIKeyXAAQONJYTLYZJY-UHFFFAOYSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.04
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

2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
CID 116536109
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,2-difluoroheptanoic acid
CID 14928309
(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 147580819
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698
(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
CID 139819662
8-(1-aminoethylideneamino)-2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 57196663
2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid
CID 62398662
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
1-bromo-1,1-difluoro-2-methyloctan-2-ol
CID 107140438

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-methyloctanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-methyloctanoic acid (CID 80558605) is 2,2-difluoro-3-hydroxy-3-methyloctanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-methyloctanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-methyloctanoic acid is CCCCCC(C)(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-methyloctanoic acid?
The InChIKey is XAAQONJYTLYZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-3-4-5-6-8(2,14)9(10,11)7(12)13/h14H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-hydroxy-3-methyloctanoic acid?
2,2-difluoro-3-hydroxy-3-methyloctanoic acid has a molecular weight of 210.22 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-methyloctanoic acid is sourced from PubChem (CID 80558605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).