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

C19H23F17O4 — CID 3023815

IUPAC1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
SMILESCCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3
InChIKeyRAGJTPVWQPJXKH-UHFFFAOYSA-N
MW638.35 g/mol
LogP6.60
Rot. Bonds19

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

1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol (PubChem CID 3023815) has the molecular formula C19H23F17O4 and a molecular weight of 638.35 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
PubChem CID3023815
Molecular FormulaC19H23F17O4
Molecular Weight638.35 g/mol
Exact Mass638.13
IUPAC Name1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
SMILESCCCCOCCOCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3
InChIKeyRAGJTPVWQPJXKH-UHFFFAOYSA-N
XLogP6.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.35
LogP ≤ 56.60
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]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol with MolForge

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Related Compounds

HOPAs n=3 m=10
CID 139595002
HOPAs n=3 m=11
CID 139594905
HOPAs n=4 m=10
CID 14439588
3-[(Perfluoroheptyl)methyloxy]-1,2-propanediol
CID 14716147
3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]propane-1,2-diol
CID 14716148
15,15,16,16,17,17,18,18,19,19,20,20,20-Tridecafluoro-3,6,9,12-tetraoxaicosane-1-ol
CID 101245853
2-{2-(2-(2-[2-(2-(2-(Perfluorohexyl)ethoxy)ethoxy]ethoxy)ethoxy)ethoxy)ethoxy}ethanol
CID 101245855
36,36,37,37,38,38,39,39,40,40,41,41,41-Tridecafluoro-3,6,9,12,15,18,21,24,27,30,33-undecaoxahentetracontan-1-ol
CID 102274627
16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-Pentadecafluoro-3,6,9,12,15-pentaoxadocosan-1-ol
CID 138396356
HOPAs n=3 m=8
CID 139594226
HOPAs n=4 m=11
CID 139594248
2-{2-(2-(2-[2-(2-(Perfluorohexyl)ethoxy)ethoxy]ethoxy)ethoxy)ethoxy}ethanol
CID 139595818

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol (CID 3023815) is 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-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)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The InChIKey is RAGJTPVWQPJXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3.
What are the key properties of 1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol has a molecular weight of 638.35 g/mol, XLogP of 6.60, 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]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol is sourced from PubChem (CID 3023815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).