ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate

C16H22O4Se — CID 10959246

IUPACethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate
SMILESCCOC(=O)CC(=O)CCCC(O)C[Se]c1ccccc1
InChIInChI=1S/C16H22O4Se/c1-2-20-16(19)11-13(17)7-6-8-14(18)12-21-15-9-4-3-5-10-15/h3-5,9-10,14,18H,2,6-8,11-12H2,1H3
InChIKeyRWIGDLGNBANEQP-UHFFFAOYSA-N
MW357.31 g/mol
LogP1.49
Rot. Bonds10

About ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate

ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate (PubChem CID 10959246) has the molecular formula C16H22O4Se and a molecular weight of 357.31 g/mol. Its IUPAC name is ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate.

Molecular Properties

Compound Nameethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate
PubChem CID10959246
Molecular FormulaC16H22O4Se
Molecular Weight357.31 g/mol
Exact Mass358.07
IUPAC Nameethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate
SMILESCCOC(=O)CC(=O)CCCC(O)C[Se]c1ccccc1
InChIInChI=1S/C16H22O4Se/c1-2-20-16(19)11-13(17)7-6-8-14(18)12-21-15-9-4-3-5-10-15/h3-5,9-10,14,18H,2,6-8,11-12H2,1H3
InChIKeyRWIGDLGNBANEQP-UHFFFAOYSA-N
XLogP1.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 101347275
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CID 71415328
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N-(1-phenylselanylhexan-2-yl)acetamide
CID 12758741
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
CID 134833162
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate?
The IUPAC name of ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate (CID 10959246) is ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate.
What is the SMILES notation for ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate?
The canonical SMILES for ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate is CCOC(=O)CC(=O)CCCC(O)C[Se]c1ccccc1.
What is the InChIKey of ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate?
The InChIKey is RWIGDLGNBANEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4Se/c1-2-20-16(19)11-13(17)7-6-8-14(18)12-21-15-9-4-3-5-10-15/h3-5,9-10,14,18H,2,6-8,11-12H2,1H3.
What are the key properties of ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate?
ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate has a molecular weight of 357.31 g/mol, XLogP of 1.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate is sourced from PubChem (CID 10959246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).