2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde

C19H11F17O3 — CID 11786820

IUPAC2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H11F17O3/c20-12(21,6-1-7-39-10-4-2-9(3-5-10)11(38)8-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5,8H,1,6-7H2
InChIKeyXRZFUBMKUMXEMA-UHFFFAOYSA-N
MW610.26 g/mol
LogP7.24
Rot. Bonds13

About 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde

2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde (PubChem CID 11786820) has the molecular formula C19H11F17O3 and a molecular weight of 610.26 g/mol. Its IUPAC name is 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
PubChem CID11786820
Molecular FormulaC19H11F17O3
Molecular Weight610.26 g/mol
Exact Mass610.04
IUPAC Name2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H11F17O3/c20-12(21,6-1-7-39-10-4-2-9(3-5-10)11(38)8-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5,8H,1,6-7H2
InChIKeyXRZFUBMKUMXEMA-UHFFFAOYSA-N
XLogP7.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.26
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
CID 101418978
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene
CID 54588099
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
CID 101262473
[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone
CID 15790438
[2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate
CID 101167982
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 88559938
1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-[4-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]phenyl]phenyl]methanimine
CID 102041852

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde (CID 11786820) is 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde is O=CC(=O)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde?
The InChIKey is XRZFUBMKUMXEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F17O3/c20-12(21,6-1-7-39-10-4-2-9(3-5-10)11(38)8-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5,8H,1,6-7H2.
What are the key properties of 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde?
2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde has a molecular weight of 610.26 g/mol, XLogP of 7.24, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 11786820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).