(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol

C17H21F5O2Se — CID 10598779

IUPAC(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol
SMILESCCO/C(=C(/[Se]c1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H21F5O2Se/c1-5-24-14(16(18,19)17(20,21)22)12(13(23)15(2,3)4)25-11-9-7-6-8-10-11/h6-10,13,23H,5H2,1-4H3/b14-12+
InChIKeyRTEJFEUIBYZHMQ-WYMLVPIESA-N
MW431.30 g/mol
LogP3.87
Rot. Bonds6

About (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol

(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol (PubChem CID 10598779) has the molecular formula C17H21F5O2Se and a molecular weight of 431.30 g/mol. Its IUPAC name is (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol.

Molecular Properties

Compound Name(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol
PubChem CID10598779
Molecular FormulaC17H21F5O2Se
Molecular Weight431.30 g/mol
Exact Mass432.06
IUPAC Name(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol
SMILESCCO/C(=C(/[Se]c1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H21F5O2Se/c1-5-24-14(16(18,19)17(20,21)22)12(13(23)15(2,3)4)25-11-9-7-6-8-10-11/h6-10,13,23H,5H2,1-4H3/b14-12+
InChIKeyRTEJFEUIBYZHMQ-WYMLVPIESA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.87
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'}

Analyze (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
CID 10786243
(Z)-1-ethoxy-4,4-dimethyl-2-phenyltellanylpent-1-en-3-ol
CID 11302916
(E)-1-ethoxy-4,4-dimethyl-2-phenyltellanylpent-1-en-3-ol
CID 11337394
(Z)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol
CID 10554237
(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol
CID 10766975
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylselanylhexa-1,4-dien-3-ol
CID 10788587
(E)-5-ethoxy-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-4-phenylselanyloct-4-en-3-ol
CID 10838464
(E)-5-ethoxy-6,6,7,7,8,8,9,9,9-nonafluoro-2,2-dimethyl-4-phenylselanylnon-4-en-3-ol
CID 15879955
(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
(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylselanyl)hepta-1,4-dien-3-ol
CID 10696514
(Z)-1-ethoxy-4,4-dimethyl-2-phenylselanylpent-1-en-3-ol
CID 10828971

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol?
The IUPAC name of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol (CID 10598779) is (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol.
What is the SMILES notation for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol?
The canonical SMILES for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol is CCO/C(=C(/[Se]c1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol?
The InChIKey is RTEJFEUIBYZHMQ-WYMLVPIESA-N. The full InChI is InChI=1S/C17H21F5O2Se/c1-5-24-14(16(18,19)17(20,21)22)12(13(23)15(2,3)4)25-11-9-7-6-8-10-11/h6-10,13,23H,5H2,1-4H3/b14-12+.
What are the key properties of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol?
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol has a molecular weight of 431.30 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol is sourced from PubChem (CID 10598779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).