methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate

C13H20F6O4 — CID 19001124

IUPACmethyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate
SMILESCCCCOC(CCC)OC(F)(C(=O)OC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F6O4/c1-4-6-8-22-9(7-5-2)23-11(14,10(20)21-3)12(15,16)13(17,18)19/h9H,4-8H2,1-3H3
InChIKeyHPQJOZACBFRCLJ-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.98
Rot. Bonds10

About methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate

methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate (PubChem CID 19001124) has the molecular formula C13H20F6O4 and a molecular weight of 354.29 g/mol. Its IUPAC name is methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate.

Molecular Properties

Compound Namemethyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate
PubChem CID19001124
Molecular FormulaC13H20F6O4
Molecular Weight354.29 g/mol
Exact Mass354.13
IUPAC Namemethyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate
SMILESCCCCOC(CCC)OC(F)(C(=O)OC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F6O4/c1-4-6-8-22-9(7-5-2)23-11(14,10(20)21-3)12(15,16)13(17,18)19/h9H,4-8H2,1-3H3
InChIKeyHPQJOZACBFRCLJ-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate?
The IUPAC name of methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate (CID 19001124) is methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate.
What is the SMILES notation for methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate?
The canonical SMILES for methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate is CCCCOC(CCC)OC(F)(C(=O)OC)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate?
The InChIKey is HPQJOZACBFRCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O4/c1-4-6-8-22-9(7-5-2)23-11(14,10(20)21-3)12(15,16)13(17,18)19/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate?
methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate has a molecular weight of 354.29 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-butoxybutoxy)-2,3,3,4,4,4-hexafluorobutanoate is sourced from PubChem (CID 19001124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).