8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)

C22H35F15O3 — CID 91336686

IUPAC8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)
SMILESCCC(C)OC.CCC(C)OC.CCC(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F15O.2C5H12O/c1-3-5(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;2*1-4-5(2)6-3/h5H,3-4H2,1-2H3;2*5H,4H2,1-3H3
InChIKeyODTYZLLDGORCBN-UHFFFAOYSA-N
MW632.49 g/mol
LogP9.04
Rot. Bonds13

About 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)

8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane) (PubChem CID 91336686) has the molecular formula C22H35F15O3 and a molecular weight of 632.49 g/mol. Its IUPAC name is 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane).

Molecular Properties

Compound Name8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)
PubChem CID91336686
Molecular FormulaC22H35F15O3
Molecular Weight632.49 g/mol
Exact Mass632.23
IUPAC Name8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)
SMILESCCC(C)OC.CCC(C)OC.CCC(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F15O.2C5H12O/c1-3-5(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;2*1-4-5(2)6-3/h5H,3-4H2,1-2H3;2*5H,4H2,1-3H3
InChIKeyODTYZLLDGORCBN-UHFFFAOYSA-N
XLogP9.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.49
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)?
The IUPAC name of 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane) (CID 91336686) is 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane).
What is the SMILES notation for 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)?
The canonical SMILES for 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane) is CCC(C)OC.CCC(C)OC.CCC(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)?
The InChIKey is ODTYZLLDGORCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F15O.2C5H12O/c1-3-5(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;2*1-4-5(2)6-3/h5H,3-4H2,1-2H3;2*5H,4H2,1-3H3.
What are the key properties of 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane)?
8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane) has a molecular weight of 632.49 g/mol, XLogP of 9.04, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yloxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorooctane;bis(2-methoxybutane) is sourced from PubChem (CID 91336686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).