(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate

C16H17F15O3 — CID 59289686

IUPAC(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(C)(C)OC(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H17F15O3/c1-6(17)11(20,21)15(28,29)13(24,25)9(2,3)33-8(32)34-10(4,5)14(26,27)16(30,31)12(22,23)7(18)19/h6-7H,1-5H3
InChIKeyZVCMBLRKMCXIAZ-UHFFFAOYSA-N
MW542.28 g/mol
LogP7.13
Rot. Bonds10

About (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate

(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate (PubChem CID 59289686) has the molecular formula C16H17F15O3 and a molecular weight of 542.28 g/mol. Its IUPAC name is (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate
PubChem CID59289686
Molecular FormulaC16H17F15O3
Molecular Weight542.28 g/mol
Exact Mass542.09
IUPAC Name(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(C)(C)OC(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H17F15O3/c1-6(17)11(20,21)15(28,29)13(24,25)9(2,3)33-8(32)34-10(4,5)14(26,27)16(30,31)12(22,23)7(18)19/h6-7H,1-5H3
InChIKeyZVCMBLRKMCXIAZ-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.28
LogP ≤ 57.13
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 (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate?
The IUPAC name of (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate (CID 59289686) is (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate.
What is the SMILES notation for (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate?
The canonical SMILES for (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate is CC(F)C(F)(F)C(F)(F)C(F)(F)C(C)(C)OC(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate?
The InChIKey is ZVCMBLRKMCXIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F15O3/c1-6(17)11(20,21)15(28,29)13(24,25)9(2,3)33-8(32)34-10(4,5)14(26,27)16(30,31)12(22,23)7(18)19/h6-7H,1-5H3.
What are the key properties of (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate?
(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate has a molecular weight of 542.28 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate is sourced from PubChem (CID 59289686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).