2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane

C12H9F15O2 — CID 22715507

IUPAC2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane
SMILESCC1(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
InChIInChI=1S/C12H9F15O2/c1-5(3-29-5)2-28-4-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3
InChIKeyWQSHUHDTECCJDD-UHFFFAOYSA-N
MW470.17 g/mol
LogP5.17
Rot. Bonds9

About 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane

2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane (PubChem CID 22715507) has the molecular formula C12H9F15O2 and a molecular weight of 470.17 g/mol. Its IUPAC name is 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane.

Molecular Properties

Compound Name2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane
PubChem CID22715507
Molecular FormulaC12H9F15O2
Molecular Weight470.17 g/mol
Exact Mass470.04
IUPAC Name2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane
SMILESCC1(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
InChIInChI=1S/C12H9F15O2/c1-5(3-29-5)2-28-4-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3
InChIKeyWQSHUHDTECCJDD-UHFFFAOYSA-N
XLogP5.17
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.17
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane?
The IUPAC name of 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane (CID 22715507) is 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane.
What is the SMILES notation for 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane?
The canonical SMILES for 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane is CC1(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1.
What is the InChIKey of 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane?
The InChIKey is WQSHUHDTECCJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F15O2/c1-5(3-29-5)2-28-4-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3.
What are the key properties of 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane?
2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane has a molecular weight of 470.17 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxymethyl)oxirane is sourced from PubChem (CID 22715507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).