ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate

C16H22O4 — CID 14615232

IUPACethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
SMILESCCOCc1ccc(CC(C(C)=O)C(=O)OCC)cc1
InChIInChI=1S/C16H22O4/c1-4-19-11-14-8-6-13(7-9-14)10-15(12(3)17)16(18)20-5-2/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyVXSLQMKLEYLCFS-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.53
Rot. Bonds8

About ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate

ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate (PubChem CID 14615232) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
PubChem CID14615232
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
SMILESCCOCc1ccc(CC(C(C)=O)C(=O)OCC)cc1
InChIInChI=1S/C16H22O4/c1-4-19-11-14-8-6-13(7-9-14)10-15(12(3)17)16(18)20-5-2/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyVXSLQMKLEYLCFS-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate
CID 23009575
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
1-[4-(ethoxymethyl)phenyl]propan-2-one
CID 83878087
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate
CID 140570565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate (CID 14615232) is ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate is CCOCc1ccc(CC(C(C)=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate?
The InChIKey is VXSLQMKLEYLCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-19-11-14-8-6-13(7-9-14)10-15(12(3)17)16(18)20-5-2/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate?
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate has a molecular weight of 278.35 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate is sourced from PubChem (CID 14615232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).