2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene

C12H21F3O4 — CID 176949957

IUPAC2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene
SMILESC=C(C)CCOC(OCCF)(OCCF)OCCF
InChIInChI=1S/C12H21F3O4/c1-11(2)3-7-16-12(17-8-4-13,18-9-5-14)19-10-6-15/h1,3-10H2,2H3
InChIKeyNBBKTQIJHVWUHE-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.54
Rot. Bonds13

About 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene

2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene (PubChem CID 176949957) has the molecular formula C12H21F3O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene.

Molecular Properties

Compound Name2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene
PubChem CID176949957
Molecular FormulaC12H21F3O4
Molecular Weight286.29 g/mol
Exact Mass286.14
IUPAC Name2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene
SMILESC=C(C)CCOC(OCCF)(OCCF)OCCF
InChIInChI=1S/C12H21F3O4/c1-11(2)3-7-16-12(17-8-4-13,18-9-5-14)19-10-6-15/h1,3-10H2,2H3
InChIKeyNBBKTQIJHVWUHE-UHFFFAOYSA-N
XLogP2.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene?
The IUPAC name of 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene (CID 176949957) is 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene.
What is the SMILES notation for 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene?
The canonical SMILES for 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene is C=C(C)CCOC(OCCF)(OCCF)OCCF.
What is the InChIKey of 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene?
The InChIKey is NBBKTQIJHVWUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O4/c1-11(2)3-7-16-12(17-8-4-13,18-9-5-14)19-10-6-15/h1,3-10H2,2H3.
What are the key properties of 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene?
2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene has a molecular weight of 286.29 g/mol, XLogP of 2.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[tris(2-fluoroethoxy)methoxy]but-1-ene is sourced from PubChem (CID 176949957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).