3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane

C12H11F13O — CID 101115659

IUPAC3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
SMILESCC1COCC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13O/c1-5-3-26-4-6(5)2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,2-4H2,1H3
InChIKeyOSUAVOWLNAXPGT-UHFFFAOYSA-N
MW418.19 g/mol
LogP5.40
Rot. Bonds6

About 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane

3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (PubChem CID 101115659) has the molecular formula C12H11F13O and a molecular weight of 418.19 g/mol. Its IUPAC name is 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.

Molecular Properties

Compound Name3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
PubChem CID101115659
Molecular FormulaC12H11F13O
Molecular Weight418.19 g/mol
Exact Mass418.06
IUPAC Name3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
SMILESCC1COCC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13O/c1-5-3-26-4-6(5)2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,2-4H2,1H3
InChIKeyOSUAVOWLNAXPGT-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The IUPAC name of 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane (CID 101115659) is 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane.
What is the SMILES notation for 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The canonical SMILES for 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane is CC1COCC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
The InChIKey is OSUAVOWLNAXPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13O/c1-5-3-26-4-6(5)2-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,2-4H2,1H3.
What are the key properties of 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane?
3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane has a molecular weight of 418.19 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane is sourced from PubChem (CID 101115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).