2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H15F7O2 — CID 91692880

IUPAC2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H15F7O2/c1-5-6(8(2,3)4)20-7(19)9(12,13)10(14,15)11(16,17)18/h6H,5H2,1-4H3
InChIKeyZAJJWCAERWHVSQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.19
Rot. Bonds4

About 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692880) has the molecular formula C11H15F7O2 and a molecular weight of 312.23 g/mol. Its IUPAC name is 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692880
Molecular FormulaC11H15F7O2
Molecular Weight312.23 g/mol
Exact Mass312.10
IUPAC Name2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C11H15F7O2/c1-5-6(8(2,3)4)20-7(19)9(12,13)10(14,15)11(16,17)18/h6H,5H2,1-4H3
InChIKeyZAJJWCAERWHVSQ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692880) is 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZAJJWCAERWHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F7O2/c1-5-6(8(2,3)4)20-7(19)9(12,13)10(14,15)11(16,17)18/h6H,5H2,1-4H3.
What are the key properties of 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 312.23 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).