diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate

C18H16F17IO4 — CID 10010277

IUPACdiethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate
SMILESCCOC(=O)C(I)CC(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)C(=O)OCC
InChIInChI=1S/C18H16F17IO4/c1-3-39-9(37)7(5-8(36)10(38)40-4-2)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h7-8H,3-6H2,1-2H3
InChIKeyUNAPZWSLZINNDR-UHFFFAOYSA-N
MW746.19 g/mol
LogP7.32
Rot. Bonds14

About diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate

diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate (PubChem CID 10010277) has the molecular formula C18H16F17IO4 and a molecular weight of 746.19 g/mol. Its IUPAC name is diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate
PubChem CID10010277
Molecular FormulaC18H16F17IO4
Molecular Weight746.19 g/mol
Exact Mass745.98
IUPAC Namediethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate
SMILESCCOC(=O)C(I)CC(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)C(=O)OCC
InChIInChI=1S/C18H16F17IO4/c1-3-39-9(37)7(5-8(36)10(38)40-4-2)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h7-8H,3-6H2,1-2H3
InChIKeyUNAPZWSLZINNDR-UHFFFAOYSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.19
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate?
The IUPAC name of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate (CID 10010277) is diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate.
What is the SMILES notation for diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate?
The canonical SMILES for diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate is CCOC(=O)C(I)CC(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)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate?
The InChIKey is UNAPZWSLZINNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F17IO4/c1-3-39-9(37)7(5-8(36)10(38)40-4-2)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h7-8H,3-6H2,1-2H3.
What are the key properties of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate?
diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate has a molecular weight of 746.19 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-4-iodopentanedioate is sourced from PubChem (CID 10010277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).