3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one

C19H31F4IO2 — CID 170023894

IUPAC3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one
SMILESCC(C)(CC(C)(C)C(C)(C)C(F)(I)C(C)(C)C(F)(F)F)C1CCOC1=O
InChIInChI=1S/C19H31F4IO2/c1-14(2,12-9-10-26-13(12)25)11-15(3,4)16(5,6)18(20,24)17(7,8)19(21,22)23/h12H,9-11H2,1-8H3
InChIKeyQZDNNAPUTWLODJ-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.71
Rot. Bonds6

About 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one

3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one (PubChem CID 170023894) has the molecular formula C19H31F4IO2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one
PubChem CID170023894
Molecular FormulaC19H31F4IO2
Molecular Weight494.35 g/mol
Exact Mass494.13
IUPAC Name3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one
SMILESCC(C)(CC(C)(C)C(C)(C)C(F)(I)C(C)(C)C(F)(F)F)C1CCOC1=O
InChIInChI=1S/C19H31F4IO2/c1-14(2,12-9-10-26-13(12)25)11-15(3,4)16(5,6)18(20,24)17(7,8)19(21,22)23/h12H,9-11H2,1-8H3
InChIKeyQZDNNAPUTWLODJ-UHFFFAOYSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one?
The IUPAC name of 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one (CID 170023894) is 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one.
What is the SMILES notation for 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one?
The canonical SMILES for 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one is CC(C)(CC(C)(C)C(C)(C)C(F)(I)C(C)(C)C(F)(F)F)C1CCOC1=O.
What is the InChIKey of 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one?
The InChIKey is QZDNNAPUTWLODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F4IO2/c1-14(2,12-9-10-26-13(12)25)11-15(3,4)16(5,6)18(20,24)17(7,8)19(21,22)23/h12H,9-11H2,1-8H3.
What are the key properties of 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one?
3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one has a molecular weight of 494.35 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8,8,8-tetrafluoro-6-iodo-2,4,4,5,5,7,7-heptamethyloctan-2-yl)oxolan-2-one is sourced from PubChem (CID 170023894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).