2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid

C12H18F4O4 — CID 59002528

IUPAC2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC(F)C(F)(F)F
InChIInChI=1S/C12H18F4O4/c1-5-11(4,6-10(2,3)8(17)18)9(19)20-7(13)12(14,15)16/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyRHVXIVZXXRTJOV-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.30
Rot. Bonds6

About 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid

2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid (PubChem CID 59002528) has the molecular formula C12H18F4O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid
PubChem CID59002528
Molecular FormulaC12H18F4O4
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC(F)C(F)(F)F
InChIInChI=1S/C12H18F4O4/c1-5-11(4,6-10(2,3)8(17)18)9(19)20-7(13)12(14,15)16/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyRHVXIVZXXRTJOV-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
CID 18359401
Diethyl 3-(3,3,3-trifluoropropyl)pentanedioate
CID 18618096
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 23390666
1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 23593426
5-Oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid
CID 54114689
1-O-ethyl 5-O-(4,4,4-trifluorobutyl) 2-ethyl-4-methylpentanedioate
CID 57558503
5-[2-(2,2-Dimethylbutanoyloxy)ethoxy]-2,2,3,3,4,4,5,5-octafluoropentanoic acid
CID 57628924
6-[2-(2,2-Dimethylbutanoyloxy)ethoxy]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoic acid
CID 57629003
1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57684169
5-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 57831869
2-Ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
CID 58030966
1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58151127

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid (CID 59002528) is 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(=O)OC(F)C(F)(F)F.
What is the InChIKey of 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid?
The InChIKey is RHVXIVZXXRTJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O4/c1-5-11(4,6-10(2,3)8(17)18)9(19)20-7(13)12(14,15)16/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid?
2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid has a molecular weight of 302.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(1,2,2,2-tetrafluoroethoxycarbonyl)hexanoic acid is sourced from PubChem (CID 59002528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).