diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate

C20H26O5 — CID 102210905

IUPACdiethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
SMILESC=C(C(Cc1ccccc1)C(C)=O)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-6-24-18(22)20(5,19(23)25-7-2)14(3)17(15(4)21)13-16-11-9-8-10-12-16/h8-12,17H,3,6-7,13H2,1-2,4-5H3
InChIKeyXMWSDTRXWJXBRL-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.12
Rot. Bonds9

About diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate

diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate (PubChem CID 102210905) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
PubChem CID102210905
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namediethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
SMILESC=C(C(Cc1ccccc1)C(C)=O)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-6-24-18(22)20(5,19(23)25-7-2)14(3)17(15(4)21)13-16-11-9-8-10-12-16/h8-12,17H,3,6-7,13H2,1-2,4-5H3
InChIKeyXMWSDTRXWJXBRL-UHFFFAOYSA-N
XLogP3.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
CID 159519000
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
methyl 2-benzyl-3-oxobutanoate
CID 10679785
S-tert-butyl 2-benzyl-3-oxobutanethioate
CID 11065333
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
amino 2-benzyl-3-oxobutanoate;hydrochloride
CID 174272636
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
2-benzyl-3-methylbut-3-enoic acid
CID 57064643

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate (CID 102210905) is diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate is C=C(C(Cc1ccccc1)C(C)=O)C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate?
The InChIKey is XMWSDTRXWJXBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-24-18(22)20(5,19(23)25-7-2)14(3)17(15(4)21)13-16-11-9-8-10-12-16/h8-12,17H,3,6-7,13H2,1-2,4-5H3.
What are the key properties of diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate?
diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate has a molecular weight of 346.42 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate is sourced from PubChem (CID 102210905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).