4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid

C14H19F7O4 — CID 59002518

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O4/c1-5-11(4,6-10(2,3)8(22)23)9(24)25-7-12(15,16)13(17,18)14(19,20)21/h5-7H2,1-4H3,(H,22,23)
InChIKeyILMLPTRNECRNIL-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.28
Rot. Bonds8

About 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid

4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid (PubChem CID 59002518) has the molecular formula C14H19F7O4 and a molecular weight of 384.29 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid
PubChem CID59002518
Molecular FormulaC14H19F7O4
Molecular Weight384.29 g/mol
Exact Mass384.12
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O4/c1-5-11(4,6-10(2,3)8(22)23)9(24)25-7-12(15,16)13(17,18)14(19,20)21/h5-7H2,1-4H3,(H,22,23)
InChIKeyILMLPTRNECRNIL-UHFFFAOYSA-N
XLogP4.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.28
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-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid (CID 59002518) is 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid?
The InChIKey is ILMLPTRNECRNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O4/c1-5-11(4,6-10(2,3)8(22)23)9(24)25-7-12(15,16)13(17,18)14(19,20)21/h5-7H2,1-4H3,(H,22,23).
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid?
4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid has a molecular weight of 384.29 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 59002518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).