2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate

C14H18F8O2 — CID 89107813

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C)(C)C
InChIInChI=1S/C14H18F8O2/c1-7(2)8(11(3,4)5)9(23)24-6-12(17,18)14(21,22)13(19,20)10(15)16/h10H,6H2,1-5H3
InChIKeyXDNQYVLYXLQAIX-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.08
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate

2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate (PubChem CID 89107813) has the molecular formula C14H18F8O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate
PubChem CID89107813
Molecular FormulaC14H18F8O2
Molecular Weight370.28 g/mol
Exact Mass370.12
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C)(C)C
InChIInChI=1S/C14H18F8O2/c1-7(2)8(11(3,4)5)9(23)24-6-12(17,18)14(21,22)13(19,20)10(15)16/h10H,6H2,1-5H3
InChIKeyXDNQYVLYXLQAIX-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate (CID 89107813) is 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate is CC(C)=C(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C)(C)C.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate?
The InChIKey is XDNQYVLYXLQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O2/c1-7(2)8(11(3,4)5)9(23)24-6-12(17,18)14(21,22)13(19,20)10(15)16/h10H,6H2,1-5H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate?
2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate has a molecular weight of 370.28 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2-tert-butyl-3-methylbut-2-enoate is sourced from PubChem (CID 89107813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).