1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol

C16H22F12O2 — CID 88547599

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol
SMILESCCC(CC)CC(C)C(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H22F12O2/c1-4-9(5-2)6-8(3)10(29)30-7-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h8-11,29H,4-7H2,1-3H3
InChIKeyQKSLCJVFOBYCCJ-UHFFFAOYSA-N
MW474.33 g/mol
LogP6.23
Rot. Bonds13

About 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol

1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol (PubChem CID 88547599) has the molecular formula C16H22F12O2 and a molecular weight of 474.33 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol
PubChem CID88547599
Molecular FormulaC16H22F12O2
Molecular Weight474.33 g/mol
Exact Mass474.14
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol
SMILESCCC(CC)CC(C)C(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H22F12O2/c1-4-9(5-2)6-8(3)10(29)30-7-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h8-11,29H,4-7H2,1-3H3
InChIKeyQKSLCJVFOBYCCJ-UHFFFAOYSA-N
XLogP6.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol (CID 88547599) is 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol is CCC(CC)CC(C)C(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol?
The InChIKey is QKSLCJVFOBYCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F12O2/c1-4-9(5-2)6-8(3)10(29)30-7-12(19,20)14(23,24)16(27,28)15(25,26)13(21,22)11(17)18/h8-11,29H,4-7H2,1-3H3.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol?
1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol has a molecular weight of 474.33 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol is sourced from PubChem (CID 88547599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).