1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol

C20H23F19O4 — CID 3023816

IUPAC1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
SMILESCCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H23F19O4/c1-2-3-4-41-5-6-42-7-8-43-10-11(40)9-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h11,40H,2-10H2,1H3
InChIKeyAGXPCTAFKVXMEO-UHFFFAOYSA-N
MW688.36 g/mol
LogP7.23
Rot. Bonds19

About 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol

1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol (PubChem CID 3023816) has the molecular formula C20H23F19O4 and a molecular weight of 688.36 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
PubChem CID3023816
Molecular FormulaC20H23F19O4
Molecular Weight688.36 g/mol
Exact Mass688.13
IUPAC Name1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
SMILESCCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H23F19O4/c1-2-3-4-41-5-6-42-7-8-43-10-11(40)9-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h11,40H,2-10H2,1H3
InChIKeyAGXPCTAFKVXMEO-UHFFFAOYSA-N
XLogP7.23
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.36
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol (CID 3023816) is 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol is CCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
The InChIKey is AGXPCTAFKVXMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F19O4/c1-2-3-4-41-5-6-42-7-8-43-10-11(40)9-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h11,40H,2-10H2,1H3.
What are the key properties of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol has a molecular weight of 688.36 g/mol, XLogP of 7.23, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol is sourced from PubChem (CID 3023816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).