bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate

C15H14F14O4 — CID 91695340

IUPACbis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F14O4/c1-3-9(4-2,7(30)32-5-10(16,17)12(20,21)14(24,25)26)8(31)33-6-11(18,19)13(22,23)15(27,28)29/h3-6H2,1-2H3
InChIKeyDLZONRAVRLWNTL-UHFFFAOYSA-N
MW524.25 g/mol
LogP5.55
Rot. Bonds10

About bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate

bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate (PubChem CID 91695340) has the molecular formula C15H14F14O4 and a molecular weight of 524.25 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate
PubChem CID91695340
Molecular FormulaC15H14F14O4
Molecular Weight524.25 g/mol
Exact Mass524.07
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F14O4/c1-3-9(4-2,7(30)32-5-10(16,17)12(20,21)14(24,25)26)8(31)33-6-11(18,19)13(22,23)15(27,28)29/h3-6H2,1-2H3
InChIKeyDLZONRAVRLWNTL-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.25
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate 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(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate (CID 91695340) is bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate?
The InChIKey is DLZONRAVRLWNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F14O4/c1-3-9(4-2,7(30)32-5-10(16,17)12(20,21)14(24,25)26)8(31)33-6-11(18,19)13(22,23)15(27,28)29/h3-6H2,1-2H3.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate?
bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate has a molecular weight of 524.25 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91695340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).