ethyl (E)-2-phenylselanylhex-2-enoate

C14H18O2Se — CID 12631119

IUPACethyl (E)-2-phenylselanylhex-2-enoate
SMILESCCC/C=C(/[Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C14H18O2Se/c1-3-5-11-13(14(15)16-4-2)17-12-9-7-6-8-10-12/h6-11H,3-5H2,1-2H3/b13-11+
InChIKeySDVCVJVPMQDAFK-ACCUITESSA-N
MW297.26 g/mol
LogP2.26
Rot. Bonds6

About ethyl (E)-2-phenylselanylhex-2-enoate

ethyl (E)-2-phenylselanylhex-2-enoate (PubChem CID 12631119) has the molecular formula C14H18O2Se and a molecular weight of 297.26 g/mol. Its IUPAC name is ethyl (E)-2-phenylselanylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-phenylselanylhex-2-enoate
PubChem CID12631119
Molecular FormulaC14H18O2Se
Molecular Weight297.26 g/mol
Exact Mass298.05
IUPAC Nameethyl (E)-2-phenylselanylhex-2-enoate
SMILESCCC/C=C(/[Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C14H18O2Se/c1-3-5-11-13(14(15)16-4-2)17-12-9-7-6-8-10-12/h6-11H,3-5H2,1-2H3/b13-11+
InChIKeySDVCVJVPMQDAFK-ACCUITESSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate
CID 6375627
ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
ethyl 2-(benzylideneamino)hex-2-enoate
CID 54050285
ethyl 2-benzamidohex-2-enoate
CID 54135301
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
CID 12904304
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
diethyl (E)-2-hex-1-ynyl-3-phenylselanylbut-2-enedioate
CID 46854029
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
ethyl (2E)-2-[2-(4-bromophenyl)-2-oxo-1-phenylselanylethylidene]pentanoate
CID 15945890

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-phenylselanylhex-2-enoate?
The IUPAC name of ethyl (E)-2-phenylselanylhex-2-enoate (CID 12631119) is ethyl (E)-2-phenylselanylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-phenylselanylhex-2-enoate?
The canonical SMILES for ethyl (E)-2-phenylselanylhex-2-enoate is CCC/C=C(/[Se]c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-phenylselanylhex-2-enoate?
The InChIKey is SDVCVJVPMQDAFK-ACCUITESSA-N. The full InChI is InChI=1S/C14H18O2Se/c1-3-5-11-13(14(15)16-4-2)17-12-9-7-6-8-10-12/h6-11H,3-5H2,1-2H3/b13-11+.
What are the key properties of ethyl (E)-2-phenylselanylhex-2-enoate?
ethyl (E)-2-phenylselanylhex-2-enoate has a molecular weight of 297.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-phenylselanylhex-2-enoate is sourced from PubChem (CID 12631119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).