bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate

C16H21F7O6 — CID 91748921

IUPACbis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate
SMILESCC(C)COC(=O)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H21F7O6/c1-8(2)6-27-11(24)5-10(12(25)28-7-9(3)4)29-13(26)14(17,18)15(19,20)16(21,22)23/h8-10H,5-7H2,1-4H3
InChIKeyCOWQMXIGJDIPSD-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.52
Rot. Bonds10

About bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate

bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate (PubChem CID 91748921) has the molecular formula C16H21F7O6 and a molecular weight of 442.32 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate
PubChem CID91748921
Molecular FormulaC16H21F7O6
Molecular Weight442.32 g/mol
Exact Mass442.12
IUPAC Namebis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate
SMILESCC(C)COC(=O)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H21F7O6/c1-8(2)6-27-11(24)5-10(12(25)28-7-9(3)4)29-13(26)14(17,18)15(19,20)16(21,22)23/h8-10H,5-7H2,1-4H3
InChIKeyCOWQMXIGJDIPSD-UHFFFAOYSA-N
XLogP3.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate (CID 91748921) is bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate is CC(C)COC(=O)CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate?
The InChIKey is COWQMXIGJDIPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F7O6/c1-8(2)6-27-11(24)5-10(12(25)28-7-9(3)4)29-13(26)14(17,18)15(19,20)16(21,22)23/h8-10H,5-7H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate?
bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate has a molecular weight of 442.32 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanedioate is sourced from PubChem (CID 91748921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).