(3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate

C11H12F6O5 — CID 157411429

IUPAC(3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate
SMILESC#CC(C)(O)CCOC(=O)C(F)(F)OC(F)(F)C(F)(F)OC
InChIInChI=1S/C11H12F6O5/c1-4-8(2,19)5-6-21-7(18)9(12,13)22-11(16,17)10(14,15)20-3/h1,19H,5-6H2,2-3H3
InChIKeyNIOFBXYLBMROET-UHFFFAOYSA-N
MW338.20 g/mol
LogP1.75
Rot. Bonds8

About (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate

(3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate (PubChem CID 157411429) has the molecular formula C11H12F6O5 and a molecular weight of 338.20 g/mol. Its IUPAC name is (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate.

Molecular Properties

Compound Name(3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate
PubChem CID157411429
Molecular FormulaC11H12F6O5
Molecular Weight338.20 g/mol
Exact Mass338.06
IUPAC Name(3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate
SMILESC#CC(C)(O)CCOC(=O)C(F)(F)OC(F)(F)C(F)(F)OC
InChIInChI=1S/C11H12F6O5/c1-4-8(2,19)5-6-21-7(18)9(12,13)22-11(16,17)10(14,15)20-3/h1,19H,5-6H2,2-3H3
InChIKeyNIOFBXYLBMROET-UHFFFAOYSA-N
XLogP1.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate?
The IUPAC name of (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate (CID 157411429) is (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate.
What is the SMILES notation for (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate?
The canonical SMILES for (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate is C#CC(C)(O)CCOC(=O)C(F)(F)OC(F)(F)C(F)(F)OC.
What is the InChIKey of (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate?
The InChIKey is NIOFBXYLBMROET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O5/c1-4-8(2,19)5-6-21-7(18)9(12,13)22-11(16,17)10(14,15)20-3/h1,19H,5-6H2,2-3H3.
What are the key properties of (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate?
(3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate has a molecular weight of 338.20 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylpent-4-ynyl) 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)acetate is sourced from PubChem (CID 157411429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).