bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate

C18H26F7NO5 — CID 551367

IUPACbis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate
SMILESCC(C)CCOC(=O)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C
InChIInChI=1S/C18H26F7NO5/c1-10(2)5-7-30-13(27)9-12(14(28)31-8-6-11(3)4)26-15(29)16(19,20)17(21,22)18(23,24)25/h10-12H,5-9H2,1-4H3,(H,26,29)
InChIKeyVIFUJIXWSIVXKN-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.87
Rot. Bonds12

About bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate

bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate (PubChem CID 551367) has the molecular formula C18H26F7NO5 and a molecular weight of 469.39 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate
PubChem CID551367
Molecular FormulaC18H26F7NO5
Molecular Weight469.39 g/mol
Exact Mass469.17
IUPAC Namebis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate
SMILESCC(C)CCOC(=O)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C
InChIInChI=1S/C18H26F7NO5/c1-10(2)5-7-30-13(27)9-12(14(28)31-8-6-11(3)4)26-15(29)16(19,20)17(21,22)18(23,24)25/h10-12H,5-9H2,1-4H3,(H,26,29)
InChIKeyVIFUJIXWSIVXKN-UHFFFAOYSA-N
XLogP3.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
The IUPAC name of bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate (CID 551367) is bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate is CC(C)CCOC(=O)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
The InChIKey is VIFUJIXWSIVXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F7NO5/c1-10(2)5-7-30-13(27)9-12(14(28)31-8-6-11(3)4)26-15(29)16(19,20)17(21,22)18(23,24)25/h10-12H,5-9H2,1-4H3,(H,26,29).
What are the key properties of bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate has a molecular weight of 469.39 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate is sourced from PubChem (CID 551367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).