8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid

C9H15F3O3 — CID 116536112

IUPAC8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
SMILESCC(O)(CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C9H15F3O3/c1-8(15,6-3-7(13)14)4-2-5-9(10,11)12/h15H,2-6H2,1H3,(H,13,14)
InChIKeyCCXYKWBALJYNIB-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.33
Rot. Bonds6

About 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid

8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid (PubChem CID 116536112) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid.

Molecular Properties

Compound Name8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
PubChem CID116536112
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
SMILESCC(O)(CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C9H15F3O3/c1-8(15,6-3-7(13)14)4-2-5-9(10,11)12/h15H,2-6H2,1H3,(H,13,14)
InChIKeyCCXYKWBALJYNIB-UHFFFAOYSA-N
XLogP2.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-4-methyloctanoic acid
CID 18462846
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
7,7,7-trifluoro-3-hydroxy-3-methylheptanal
CID 115515626
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
CID 116536109
7-hydroxy-7-methyldodecanoic acid
CID 21420590
5,5-difluorohexanoic acid
CID 53418167
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
7,7,7-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylheptanoic acid
CID 116536108
1,1,1,6,6,6-hexafluoro-2-methylhexan-2-ol
CID 116535920
7-ethyl-1,1,1-trifluoro-5-methylnonan-5-ol
CID 116535930

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid?
The IUPAC name of 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid (CID 116536112) is 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid.
What is the SMILES notation for 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid?
The canonical SMILES for 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid is CC(O)(CCCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid?
The InChIKey is CCXYKWBALJYNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-8(15,6-3-7(13)14)4-2-5-9(10,11)12/h15H,2-6H2,1H3,(H,13,14).
What are the key properties of 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid?
8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid has a molecular weight of 228.21 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid is sourced from PubChem (CID 116536112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).