2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid

C8H11F5O3 — CID 116536109

IUPAC2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
SMILESCC(O)(CCCC(F)(F)F)C(F)(F)C(=O)O
InChIInChI=1S/C8H11F5O3/c1-6(16,8(12,13)5(14)15)3-2-4-7(9,10)11/h16H,2-4H2,1H3,(H,14,15)
InChIKeyWVEKGTOUYHONFM-UHFFFAOYSA-N
MW250.16 g/mol
LogP2.19
Rot. Bonds5

About 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid

2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid (PubChem CID 116536109) has the molecular formula C8H11F5O3 and a molecular weight of 250.16 g/mol. Its IUPAC name is 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid.

Molecular Properties

Compound Name2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
PubChem CID116536109
Molecular FormulaC8H11F5O3
Molecular Weight250.16 g/mol
Exact Mass250.06
IUPAC Name2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
SMILESCC(O)(CCCC(F)(F)F)C(F)(F)C(=O)O
InChIInChI=1S/C8H11F5O3/c1-6(16,8(12,13)5(14)15)3-2-4-7(9,10)11/h16H,2-4H2,1H3,(H,14,15)
InChIKeyWVEKGTOUYHONFM-UHFFFAOYSA-N
XLogP2.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 80558605
1,1,1,6,6,6-hexafluoro-2-methylhexan-2-ol
CID 116535920
2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid
CID 62398662
8-(1-aminoethylideneamino)-2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 57196663
2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 87112801
8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
CID 116536112
7,7,7-trifluoro-3-hydroxy-2,2,3-trimethylheptanenitrile
CID 116536353
2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 10773173
7,7,7-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylheptanoic acid
CID 116536108
2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid
CID 104644905
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
7,7,7-trifluoro-3-hydroxy-3-methylheptanal
CID 115515626

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid?
The IUPAC name of 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid (CID 116536109) is 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid.
What is the SMILES notation for 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid?
The canonical SMILES for 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid is CC(O)(CCCC(F)(F)F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid?
The InChIKey is WVEKGTOUYHONFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O3/c1-6(16,8(12,13)5(14)15)3-2-4-7(9,10)11/h16H,2-4H2,1H3,(H,14,15).
What are the key properties of 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid?
2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid has a molecular weight of 250.16 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid is sourced from PubChem (CID 116536109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).