3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid

C19H22F12O6 — CID 59017679

IUPAC3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid
SMILESCCC(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCC(=O)O
InChIInChI=1S/C19H22F12O6/c1-4-9(11(34)36-6-5-10(32)33)7-14(2,3)13(35)37-8-15(22,23)17(26,27)19(30,31)18(28,29)16(24,25)12(20)21/h9,12H,4-8H2,1-3H3,(H,32,33)
InChIKeyXXOHLQSYXUGCHH-UHFFFAOYSA-N
MW574.36 g/mol
LogP5.43
Rot. Bonds15

About 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid

3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid (PubChem CID 59017679) has the molecular formula C19H22F12O6 and a molecular weight of 574.36 g/mol. Its IUPAC name is 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid
PubChem CID59017679
Molecular FormulaC19H22F12O6
Molecular Weight574.36 g/mol
Exact Mass574.12
IUPAC Name3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid
SMILESCCC(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCC(=O)O
InChIInChI=1S/C19H22F12O6/c1-4-9(11(34)36-6-5-10(32)33)7-14(2,3)13(35)37-8-15(22,23)17(26,27)19(30,31)18(28,29)16(24,25)12(20)21/h9,12H,4-8H2,1-3H3,(H,32,33)
InChIKeyXXOHLQSYXUGCHH-UHFFFAOYSA-N
XLogP5.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid?
The IUPAC name of 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid (CID 59017679) is 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid.
What is the SMILES notation for 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid?
The canonical SMILES for 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid is CCC(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCC(=O)O.
What is the InChIKey of 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid?
The InChIKey is XXOHLQSYXUGCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F12O6/c1-4-9(11(34)36-6-5-10(32)33)7-14(2,3)13(35)37-8-15(22,23)17(26,27)19(30,31)18(28,29)16(24,25)12(20)21/h9,12H,4-8H2,1-3H3,(H,32,33).
What are the key properties of 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid?
3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid has a molecular weight of 574.36 g/mol, XLogP of 5.43, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid is sourced from PubChem (CID 59017679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).