(E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol

C19H21F9O2Se — CID 15879955

IUPAC(E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol
SMILESCCO/C(=C(/[Se]c1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H21F9O2Se/c1-5-30-14(16(20,21)17(22,23)18(24,25)19(26,27)28)12(13(29)15(2,3)4)31-11-9-7-6-8-10-11/h6-10,13,29H,5H2,1-4H3/b14-12+
InChIKeySZUUFBVXQVPRAM-WYMLVPIESA-N
MW531.32 g/mol
LogP5.14
Rot. Bonds8

About (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol

(E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol (PubChem CID 15879955) has the molecular formula C19H21F9O2Se and a molecular weight of 531.32 g/mol. Its IUPAC name is (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol.

Molecular Properties

Compound Name(E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol
PubChem CID15879955
Molecular FormulaC19H21F9O2Se
Molecular Weight531.32 g/mol
Exact Mass532.06
IUPAC Name(E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol
SMILESCCO/C(=C(/[Se]c1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H21F9O2Se/c1-5-30-14(16(20,21)17(22,23)18(24,25)19(26,27)28)12(13(29)15(2,3)4)31-11-9-7-6-8-10-11/h6-10,13,29H,5H2,1-4H3/b14-12+
InChIKeySZUUFBVXQVPRAM-WYMLVPIESA-N
XLogP5.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.32
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol
CID 10554237
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol
CID 10598779
(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol
CID 10766975
(E)-5-ethoxy-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-4-phenylselanyloct-4-en-3-ol
CID 10838464
(Z)-5-ethoxy-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-4-phenylselanyloct-4-en-3-ol
CID 101066275
(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol
CID 177506880
(Z)-1-ethoxy-4,4-dimethyl-2-phenylselanylpent-1-en-3-ol
CID 10828971
(E)-1-ethoxy-4,4-dimethyl-2-phenylselanylpent-1-en-3-ol
CID 177564973

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol?
The IUPAC name of (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol (CID 15879955) is (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol.
What is the SMILES notation for (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol?
The canonical SMILES for (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol is CCO/C(=C(/[Se]c1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol?
The InChIKey is SZUUFBVXQVPRAM-WYMLVPIESA-N. The full InChI is InChI=1S/C19H21F9O2Se/c1-5-30-14(16(20,21)17(22,23)18(24,25)19(26,27)28)12(13(29)15(2,3)4)31-11-9-7-6-8-10-11/h6-10,13,29H,5H2,1-4H3/b14-12+.
What are the key properties of (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol?
(E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol has a molecular weight of 531.32 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol is sourced from PubChem (CID 15879955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).