1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

C15H21F7O4 — CID 91693047

IUPAC1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F7O4/c1-5-12(6-2,10(23)25-7-9(3)4)11(24)26-8-13(16,17)14(18,19)15(20,21)22/h9H,5-8H2,1-4H3
InChIKeyFFEPQNSOTYUWMM-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.37
Rot. Bonds9

About 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (PubChem CID 91693047) has the molecular formula C15H21F7O4 and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
PubChem CID91693047
Molecular FormulaC15H21F7O4
Molecular Weight398.32 g/mol
Exact Mass398.13
IUPAC Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F7O4/c1-5-12(6-2,10(23)25-7-9(3)4)11(24)26-8-13(16,17)14(18,19)15(20,21)22/h9H,5-8H2,1-4H3
InChIKeyFFEPQNSOTYUWMM-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (CID 91693047) is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCC(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The InChIKey is FFEPQNSOTYUWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O4/c1-5-12(6-2,10(23)25-7-9(3)4)11(24)26-8-13(16,17)14(18,19)15(20,21)22/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate has a molecular weight of 398.32 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91693047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).