6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid

C22H28F12O7 — CID 59002292

IUPAC6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid
SMILESCCC(C)(CC(C)(CC(C)C(=O)O)C(=O)OCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H28F12O7/c1-5-16(3,9-17(4,8-11(2)12(36)37)15(39)40-7-6-35)14(38)41-10-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)13(23)24/h11,13,35H,5-10H2,1-4H3,(H,36,37)
InChIKeyLUDFUEXDIVZEHZ-UHFFFAOYSA-N
MW632.44 g/mol
LogP5.43
Rot. Bonds17

About 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid

6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid (PubChem CID 59002292) has the molecular formula C22H28F12O7 and a molecular weight of 632.44 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid.

Molecular Properties

Compound Name6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid
PubChem CID59002292
Molecular FormulaC22H28F12O7
Molecular Weight632.44 g/mol
Exact Mass632.16
IUPAC Name6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid
SMILESCCC(C)(CC(C)(CC(C)C(=O)O)C(=O)OCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H28F12O7/c1-5-16(3,9-17(4,8-11(2)12(36)37)15(39)40-7-6-35)14(38)41-10-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)13(23)24/h11,13,35H,5-10H2,1-4H3,(H,36,37)
InChIKeyLUDFUEXDIVZEHZ-UHFFFAOYSA-N
XLogP5.43
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.44
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
CID 10346579
5-O-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 1-O-(2-methoxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 21136784
2-[2-(3,3,4,4,5,5-Hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
CID 23557981
2-[3-(2-Hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid
CID 23569596
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
1-O,3-O-dimethyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-methylheptane-1,3,5-tricarboxylate
CID 57773471
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
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate
CID 58426019
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
CID 58472061
6-(2,2-Difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid
CID 58472065
1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate
CID 58676073
4-(1-Ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid
CID 58747476

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid?
The IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid (CID 59002292) is 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid.
What is the SMILES notation for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid?
The canonical SMILES for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid is CCC(C)(CC(C)(CC(C)C(=O)O)C(=O)OCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid?
The InChIKey is LUDFUEXDIVZEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F12O7/c1-5-16(3,9-17(4,8-11(2)12(36)37)15(39)40-7-6-35)14(38)41-10-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)13(23)24/h11,13,35H,5-10H2,1-4H3,(H,36,37).
What are the key properties of 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid?
6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid has a molecular weight of 632.44 g/mol, XLogP of 5.43, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid is sourced from PubChem (CID 59002292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).