2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid

C20H24F12O7 — CID 59018831

IUPAC2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid
SMILESCCC(CC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)C(=O)OCCO
InChIInChI=1S/C20H24F12O7/c1-3-10(14(37)38-5-4-33)7-11(12(34)35)6-9(2)13(36)39-8-16(23,24)18(27,28)20(31,32)19(29,30)17(25,26)15(21)22/h9-11,15,33H,3-8H2,1-2H3,(H,34,35)
InChIKeyYYXCHLJFGRQTKG-UHFFFAOYSA-N
MW604.38 g/mol
LogP4.65
Rot. Bonds17

About 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid

2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid (PubChem CID 59018831) has the molecular formula C20H24F12O7 and a molecular weight of 604.38 g/mol. Its IUPAC name is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid
PubChem CID59018831
Molecular FormulaC20H24F12O7
Molecular Weight604.38 g/mol
Exact Mass604.13
IUPAC Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid
SMILESCCC(CC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)C(=O)OCCO
InChIInChI=1S/C20H24F12O7/c1-3-10(14(37)38-5-4-33)7-11(12(34)35)6-9(2)13(36)39-8-16(23,24)18(27,28)20(31,32)19(29,30)17(25,26)15(21)22/h9-11,15,33H,3-8H2,1-2H3,(H,34,35)
InChIKeyYYXCHLJFGRQTKG-UHFFFAOYSA-N
XLogP4.65
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.38
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid?
The IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid (CID 59018831) is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid.
What is the SMILES notation for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid?
The canonical SMILES for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid is CCC(CC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)C(=O)OCCO.
What is the InChIKey of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid?
The InChIKey is YYXCHLJFGRQTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O7/c1-3-10(14(37)38-5-4-33)7-11(12(34)35)6-9(2)13(36)39-8-16(23,24)18(27,28)20(31,32)19(29,30)17(25,26)15(21)22/h9-11,15,33H,3-8H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid?
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid has a molecular weight of 604.38 g/mol, XLogP of 4.65, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)hexanoic acid is sourced from PubChem (CID 59018831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).