1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate

C15H18O4Se — CID 171750511

IUPAC1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C)(C(=O)OC)C(=O)OC[Se]c1ccccc1
InChIInChI=1S/C15H18O4Se/c1-4-10-15(2,13(16)18-3)14(17)19-11-20-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3
InChIKeyBEKXAGLEFVXFBG-UHFFFAOYSA-N
MW341.26 g/mol
LogP1.27
Rot. Bonds7

About 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate

1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate (PubChem CID 171750511) has the molecular formula C15H18O4Se and a molecular weight of 341.26 g/mol. Its IUPAC name is 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate
PubChem CID171750511
Molecular FormulaC15H18O4Se
Molecular Weight341.26 g/mol
Exact Mass342.04
IUPAC Name1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C)(C(=O)OC)C(=O)OC[Se]c1ccccc1
InChIInChI=1S/C15H18O4Se/c1-4-10-15(2,13(16)18-3)14(17)19-11-20-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3
InChIKeyBEKXAGLEFVXFBG-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
CID 10612481
ethyl 2-ethyl-2-phenylselanylpent-4-enoate
CID 12012723
methyl (2S)-2-phenyl-2-prop-2-enoxypent-4-enoate
CID 101079952
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate
CID 101128128
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate
CID 12012726
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate
CID 10500974
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate?
The IUPAC name of 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate (CID 171750511) is 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate?
The canonical SMILES for 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate is C=CCC(C)(C(=O)OC)C(=O)OC[Se]c1ccccc1.
What is the InChIKey of 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate?
The InChIKey is BEKXAGLEFVXFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4Se/c1-4-10-15(2,13(16)18-3)14(17)19-11-20-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3.
What are the key properties of 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate?
1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate has a molecular weight of 341.26 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 171750511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).