diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate

C17H20F9IO4 — CID 162402155

IUPACdiethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CI)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H20F9IO4/c1-3-30-11(28)13(12(29)31-4-2)5-9(10(6-13)8-27)7-14(18,19)15(20,21)16(22,23)17(24,25)26/h9-10H,3-8H2,1-2H3
InChIKeySXAWKKLGAFZIPX-UHFFFAOYSA-N
MW586.23 g/mol
LogP5.42
Rot. Bonds9

About diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate

diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate (PubChem CID 162402155) has the molecular formula C17H20F9IO4 and a molecular weight of 586.23 g/mol. Its IUPAC name is diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate
PubChem CID162402155
Molecular FormulaC17H20F9IO4
Molecular Weight586.23 g/mol
Exact Mass586.03
IUPAC Namediethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CI)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H20F9IO4/c1-3-30-11(28)13(12(29)31-4-2)5-9(10(6-13)8-27)7-14(18,19)15(20,21)16(22,23)17(24,25)26/h9-10H,3-8H2,1-2H3
InChIKeySXAWKKLGAFZIPX-UHFFFAOYSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.23
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate (CID 162402155) is diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(CI)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is SXAWKKLGAFZIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F9IO4/c1-3-30-11(28)13(12(29)31-4-2)5-9(10(6-13)8-27)7-14(18,19)15(20,21)16(22,23)17(24,25)26/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 586.23 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 162402155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).