tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium

C42H45F21O6Yb — CID 10964281

IUPACtris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.[Yb]
InChIInChI=1S/3C14H15F7O2.Yb/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/b3*9-7-;/t3*6-,11+;/m111./s1
InChIKeyBBKRIIMXYJMIDD-KDMOJBFPSA-N
MW1217.81 g/mol
LogP13.97
Rot. Bonds6

About tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium

tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium (PubChem CID 10964281) has the molecular formula C42H45F21O6Yb and a molecular weight of 1217.81 g/mol. Its IUPAC name is tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium.

Molecular Properties

Compound Nametris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium
PubChem CID10964281
Molecular FormulaC42H45F21O6Yb
Molecular Weight1217.81 g/mol
Exact Mass1218.23
IUPAC Nametris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.[Yb]
InChIInChI=1S/3C14H15F7O2.Yb/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/b3*9-7-;/t3*6-,11+;/m111./s1
InChIKeyBBKRIIMXYJMIDD-KDMOJBFPSA-N
XLogP13.97
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.81
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium?
The IUPAC name of tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium (CID 10964281) is tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium.
What is the SMILES notation for tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium?
The canonical SMILES for tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(F)(F)C(F)(F)C(F)(F)F.[Yb].
What is the InChIKey of tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium?
The InChIKey is BBKRIIMXYJMIDD-KDMOJBFPSA-N. The full InChI is InChI=1S/3C14H15F7O2.Yb/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/b3*9-7-;/t3*6-,11+;/m111./s1.
What are the key properties of tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium?
tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium has a molecular weight of 1217.81 g/mol, XLogP of 13.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((1R,3Z,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one);ytterbium is sourced from PubChem (CID 10964281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).