4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid

C18H22F12O4 — CID 59002506

IUPAC4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H22F12O4/c1-5-14(4,7-13(2,3)11(31)32)12(33)34-6-8(9(19)20)15(23,24)17(27,28)18(29,30)16(25,26)10(21)22/h8-10H,5-7H2,1-4H3,(H,31,32)
InChIKeyXLZRNMYWIKFYGX-UHFFFAOYSA-N
MW530.35 g/mol
LogP6.13
Rot. Bonds13

About 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid

4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid (PubChem CID 59002506) has the molecular formula C18H22F12O4 and a molecular weight of 530.35 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid
PubChem CID59002506
Molecular FormulaC18H22F12O4
Molecular Weight530.35 g/mol
Exact Mass530.13
IUPAC Name4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H22F12O4/c1-5-14(4,7-13(2,3)11(31)32)12(33)34-6-8(9(19)20)15(23,24)17(27,28)18(29,30)16(25,26)10(21)22/h8-10H,5-7H2,1-4H3,(H,31,32)
InChIKeyXLZRNMYWIKFYGX-UHFFFAOYSA-N
XLogP6.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid?
The IUPAC name of 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid (CID 59002506) is 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid?
The canonical SMILES for 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid?
The InChIKey is XLZRNMYWIKFYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4/c1-5-14(4,7-13(2,3)11(31)32)12(33)34-6-8(9(19)20)15(23,24)17(27,28)18(29,30)16(25,26)10(21)22/h8-10H,5-7H2,1-4H3,(H,31,32).
What are the key properties of 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid?
4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid has a molecular weight of 530.35 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy]carbonyl-2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 59002506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).