2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane

C15H16F14O2 — CID 59010341

IUPAC2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane
SMILESCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(C(F)(F)F)C(F)(F)F)CC(C)O1
InChIInChI=1S/C15H16F14O2/c1-3-4-30-9(11(17,14(24,25)26)15(27,28)29)6-8(5-7(2)31-9)10(16,12(18,19)20)13(21,22)23/h7-8H,3-6H2,1-2H3
InChIKeyIIDJUYMQNQMQRI-UHFFFAOYSA-N
MW494.26 g/mol
LogP6.59
Rot. Bonds5

About 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane

2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane (PubChem CID 59010341) has the molecular formula C15H16F14O2 and a molecular weight of 494.26 g/mol. Its IUPAC name is 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane.

Molecular Properties

Compound Name2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane
PubChem CID59010341
Molecular FormulaC15H16F14O2
Molecular Weight494.26 g/mol
Exact Mass494.09
IUPAC Name2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane
SMILESCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(C(F)(F)F)C(F)(F)F)CC(C)O1
InChIInChI=1S/C15H16F14O2/c1-3-4-30-9(11(17,14(24,25)26)15(27,28)29)6-8(5-7(2)31-9)10(16,12(18,19)20)13(21,22)23/h7-8H,3-6H2,1-2H3
InChIKeyIIDJUYMQNQMQRI-UHFFFAOYSA-N
XLogP6.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.26
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane?
The IUPAC name of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane (CID 59010341) is 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane.
What is the SMILES notation for 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane?
The canonical SMILES for 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane is CCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(C(F)(F)F)C(F)(F)F)CC(C)O1.
What is the InChIKey of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane?
The InChIKey is IIDJUYMQNQMQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F14O2/c1-3-4-30-9(11(17,14(24,25)26)15(27,28)29)6-8(5-7(2)31-9)10(16,12(18,19)20)13(21,22)23/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane?
2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane has a molecular weight of 494.26 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane is sourced from PubChem (CID 59010341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).