(4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C18H26F6O2 — CID 58881490

IUPAC(4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)CC(F)(F)C(F)(F)CC(F)F)C(C2)C1C
InChIInChI=1S/C18H26F6O2/c1-9-10(2)12-5-11(9)6-13(12)15(25)26-16(3,4)8-18(23,24)17(21,22)7-14(19)20/h9-14H,5-8H2,1-4H3
InChIKeyOSLIAZSAOMUAPA-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.55
Rot. Bonds7

About (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58881490) has the molecular formula C18H26F6O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58881490
Molecular FormulaC18H26F6O2
Molecular Weight388.39 g/mol
Exact Mass388.18
IUPAC Name(4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)CC(F)(F)C(F)(F)CC(F)F)C(C2)C1C
InChIInChI=1S/C18H26F6O2/c1-9-10(2)12-5-11(9)6-13(12)15(25)26-16(3,4)8-18(23,24)17(21,22)7-14(19)20/h9-14H,5-8H2,1-4H3
InChIKeyOSLIAZSAOMUAPA-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58881490) is (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)CC(F)(F)C(F)(F)CC(F)F)C(C2)C1C.
What is the InChIKey of (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OSLIAZSAOMUAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O2/c1-9-10(2)12-5-11(9)6-13(12)15(25)26-16(3,4)8-18(23,24)17(21,22)7-14(19)20/h9-14H,5-8H2,1-4H3.
What are the key properties of (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,7,7-hexafluoro-2-methylheptan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58881490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).