ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate

C16H22O2Se — CID 12012726

IUPACethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate
SMILESC=CCC([Se]c1ccccc1)(C(=O)OCC)C(C)C
InChIInChI=1S/C16H22O2Se/c1-5-12-16(13(3)4,15(17)18-6-2)19-14-10-8-7-9-11-14/h5,7-11,13H,1,6,12H2,2-4H3
InChIKeyPROCLXGHSORPOT-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.97
Rot. Bonds7

About ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate

ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate (PubChem CID 12012726) has the molecular formula C16H22O2Se and a molecular weight of 325.31 g/mol. Its IUPAC name is ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate
PubChem CID12012726
Molecular FormulaC16H22O2Se
Molecular Weight325.31 g/mol
Exact Mass326.08
IUPAC Nameethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate
SMILESC=CCC([Se]c1ccccc1)(C(=O)OCC)C(C)C
InChIInChI=1S/C16H22O2Se/c1-5-12-16(13(3)4,15(17)18-6-2)19-14-10-8-7-9-11-14/h5,7-11,13H,1,6,12H2,2-4H3
InChIKeyPROCLXGHSORPOT-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-2-phenylselanylpent-4-enoate
CID 12012723
ethyl 2-ethyl-2-phenylselanylpentanoate
CID 101460067
diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate
CID 10500974
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
ethyl (2S)-2-[(2R)-2-methoxy-2-phenylethyl]-2-propylpent-4-enoate
CID 101053683
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate
CID 10778350
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate?
The IUPAC name of ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate (CID 12012726) is ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate?
The canonical SMILES for ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate is C=CCC([Se]c1ccccc1)(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate?
The InChIKey is PROCLXGHSORPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2Se/c1-5-12-16(13(3)4,15(17)18-6-2)19-14-10-8-7-9-11-14/h5,7-11,13H,1,6,12H2,2-4H3.
What are the key properties of ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate?
ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate has a molecular weight of 325.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 12012726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).