(4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate

C15H12F13IO4 — CID 102090201

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate
SMILESCC1(C)COC(=O)C1OC(=O)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F13IO4/c1-9(2)4-32-8(31)6(9)33-7(30)5(29)3-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-6H,3-4H2,1-2H3
InChIKeyRLKMQRPXJWSCMJ-UHFFFAOYSA-N
MW630.13 g/mol
LogP5.41
Rot. Bonds8

About (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate

(4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate (PubChem CID 102090201) has the molecular formula C15H12F13IO4 and a molecular weight of 630.13 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate
PubChem CID102090201
Molecular FormulaC15H12F13IO4
Molecular Weight630.13 g/mol
Exact Mass629.96
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate
SMILESCC1(C)COC(=O)C1OC(=O)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12F13IO4/c1-9(2)4-32-8(31)6(9)33-7(30)5(29)3-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-6H,3-4H2,1-2H3
InChIKeyRLKMQRPXJWSCMJ-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.13
LogP ≤ 55.41
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'}

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate
CID 155531685
(6,6,7,7-Tetrafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
CID 58205878
(6,6,7,7,8,8,9,9,10,10-Decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
CID 58676280

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate (CID 102090201) is (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate is CC1(C)COC(=O)C1OC(=O)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate?
The InChIKey is RLKMQRPXJWSCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F13IO4/c1-9(2)4-32-8(31)6(9)33-7(30)5(29)3-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-6H,3-4H2,1-2H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate?
(4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate has a molecular weight of 630.13 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate is sourced from PubChem (CID 102090201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).