2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid

C10H12F6O4 — CID 164954990

IUPAC2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid
SMILESCC(C)C(OC(=O)C(F)(F)C(C)(F)F)C(F)(F)C(=O)O
InChIInChI=1S/C10H12F6O4/c1-4(2)5(9(13,14)6(17)18)20-7(19)10(15,16)8(3,11)12/h4-5H,1-3H3,(H,17,18)
InChIKeyVOPANXDGVLMYPW-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.56
Rot. Bonds6

About 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid

2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid (PubChem CID 164954990) has the molecular formula C10H12F6O4 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid
PubChem CID164954990
Molecular FormulaC10H12F6O4
Molecular Weight310.19 g/mol
Exact Mass310.06
IUPAC Name2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid
SMILESCC(C)C(OC(=O)C(F)(F)C(C)(F)F)C(F)(F)C(=O)O
InChIInChI=1S/C10H12F6O4/c1-4(2)5(9(13,14)6(17)18)20-7(19)10(15,16)8(3,11)12/h4-5H,1-3H3,(H,17,18)
InChIKeyVOPANXDGVLMYPW-UHFFFAOYSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 164747151
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
CID 167267232
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
2,2-difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
CID 134285372

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid (CID 164954990) is 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid is CC(C)C(OC(=O)C(F)(F)C(C)(F)F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid?
The InChIKey is VOPANXDGVLMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O4/c1-4(2)5(9(13,14)6(17)18)20-7(19)10(15,16)8(3,11)12/h4-5H,1-3H3,(H,17,18).
What are the key properties of 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid?
2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid has a molecular weight of 310.19 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid is sourced from PubChem (CID 164954990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).