4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate

C17H12F17NO3 — CID 44557590

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate
SMILESCc1nc(C(=O)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)c(C)o1
InChIInChI=1S/C17H12F17NO3/c1-6-8(35-7(2)38-6)9(36)37-5-3-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-5H2,1-2H3
InChIKeyPSOJOAKACVOREZ-UHFFFAOYSA-N
MW601.25 g/mol
LogP7.24
Rot. Bonds11

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate (PubChem CID 44557590) has the molecular formula C17H12F17NO3 and a molecular weight of 601.25 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate
PubChem CID44557590
Molecular FormulaC17H12F17NO3
Molecular Weight601.25 g/mol
Exact Mass601.05
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate
SMILESCc1nc(C(=O)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)c(C)o1
InChIInChI=1S/C17H12F17NO3/c1-6-8(35-7(2)38-6)9(36)37-5-3-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-5H2,1-2H3
InChIKeyPSOJOAKACVOREZ-UHFFFAOYSA-N
XLogP7.24
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.25
LogP ≤ 57.24
H-Bond Donors ≤ 50
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 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate
CID 11983698
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
CID 21278208
hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate
CID 177493979
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate
CID 102502707
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
ethyl 2,2,6,6,7,7,8,8,9,9,9-undecafluorononanoate
CID 19082567
methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
CID 101495125
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methoxybenzoate
CID 100922443
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 11342838

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate (CID 44557590) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate is Cc1nc(C(=O)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)c(C)o1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate?
The InChIKey is PSOJOAKACVOREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F17NO3/c1-6-8(35-7(2)38-6)9(36)37-5-3-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-5H2,1-2H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate has a molecular weight of 601.25 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2,5-dimethyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 44557590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).