(6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate

C15H16F12O4 — CID 10696342

IUPAC(6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate
SMILESCC(=O)OC(C)(CC(C)(OC(C)=O)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H16F12O4/c1-6(28)30-10(3,12(18,19)8(16)14(22,23)24)5-11(4,31-7(2)29)13(20,21)9(17)15(25,26)27/h8-9H,5H2,1-4H3
InChIKeyLTGNEKXRYFHOJF-UHFFFAOYSA-N
MW488.27 g/mol
LogP5.09
Rot. Bonds8

About (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate

(6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate (PubChem CID 10696342) has the molecular formula C15H16F12O4 and a molecular weight of 488.27 g/mol. Its IUPAC name is (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate
PubChem CID10696342
Molecular FormulaC15H16F12O4
Molecular Weight488.27 g/mol
Exact Mass488.09
IUPAC Name(6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate
SMILESCC(=O)OC(C)(CC(C)(OC(C)=O)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H16F12O4/c1-6(28)30-10(3,12(18,19)8(16)14(22,23)24)5-11(4,31-7(2)29)13(20,21)9(17)15(25,26)27/h8-9H,5H2,1-4H3
InChIKeyLTGNEKXRYFHOJF-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate?
The IUPAC name of (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate (CID 10696342) is (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate.
What is the SMILES notation for (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate?
The canonical SMILES for (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate is CC(=O)OC(C)(CC(C)(OC(C)=O)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate?
The InChIKey is LTGNEKXRYFHOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F12O4/c1-6(28)30-10(3,12(18,19)8(16)14(22,23)24)5-11(4,31-7(2)29)13(20,21)9(17)15(25,26)27/h8-9H,5H2,1-4H3.
What are the key properties of (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate?
(6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate has a molecular weight of 488.27 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-1,1,1,2,3,3,7,7,8,9,9,9-dodecafluoro-4,6-dimethylnonan-4-yl) acetate is sourced from PubChem (CID 10696342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).