2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid

C15H15F13O4 — CID 58175830

IUPAC2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13O4/c1-3-7(4-6(2)8(29)30)9(31)32-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6-7H,3-5H2,1-2H3,(H,29,30)
InChIKeyLDOASOGSTXKDQZ-UHFFFAOYSA-N
MW506.26 g/mol
LogP5.41
Rot. Bonds11

About 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid

2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid (PubChem CID 58175830) has the molecular formula C15H15F13O4 and a molecular weight of 506.26 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid
PubChem CID58175830
Molecular FormulaC15H15F13O4
Molecular Weight506.26 g/mol
Exact Mass506.08
IUPAC Name2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13O4/c1-3-7(4-6(2)8(29)30)9(31)32-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6-7H,3-5H2,1-2H3,(H,29,30)
InChIKeyLDOASOGSTXKDQZ-UHFFFAOYSA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.26
LogP ≤ 55.41
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 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid?
The IUPAC name of 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid (CID 58175830) is 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid.
What is the SMILES notation for 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid?
The canonical SMILES for 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid is CCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid?
The InChIKey is LDOASOGSTXKDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F13O4/c1-3-7(4-6(2)8(29)30)9(31)32-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6-7H,3-5H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid?
2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid has a molecular weight of 506.26 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid is sourced from PubChem (CID 58175830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).