methyl 2-(3-ethoxyphenyl)-3-oxobutanoate

C13H16O4 — CID 112512277

IUPACmethyl 2-(3-ethoxyphenyl)-3-oxobutanoate
SMILESCCOc1cccc(C(C(C)=O)C(=O)OC)c1
InChIInChI=1S/C13H16O4/c1-4-17-11-7-5-6-10(8-11)12(9(2)14)13(15)16-3/h5-8,12H,4H2,1-3H3
InChIKeyBTXZMKXWUDTTMY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-(3-ethoxyphenyl)-3-oxobutanoate

methyl 2-(3-ethoxyphenyl)-3-oxobutanoate (PubChem CID 112512277) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(3-ethoxyphenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxyphenyl)-3-oxobutanoate
PubChem CID112512277
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(3-ethoxyphenyl)-3-oxobutanoate
SMILESCCOc1cccc(C(C(C)=O)C(=O)OC)c1
InChIInChI=1S/C13H16O4/c1-4-17-11-7-5-6-10(8-11)12(9(2)14)13(15)16-3/h5-8,12H,4H2,1-3H3
InChIKeyBTXZMKXWUDTTMY-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.93
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

methyl 2-amino-2-(3-ethoxyphenyl)acetate
CID 60874468
methyl (2S)-2-amino-2-(3-ethoxyphenyl)acetate;hydrochloride
CID 171205678
methyl 2-(3-ethoxyphenyl)-2-(methylamino)acetate
CID 60873905
methyl 2-(3-ethoxyphenyl)-2-(propan-2-ylamino)acetate
CID 60873533
ethyl 2-(3-ethoxyphenyl)-2-(propylamino)acetate
CID 60874093
methyl 2-[2-(dimethylamino)ethylamino]-2-(3-ethoxyphenyl)acetate
CID 61001176
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
3-amino-3-(3-ethoxyphenyl)-N-ethylpropanamide
CID 112508347
ethyl 2-(3-ethoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353489
3-(3-ethoxyphenyl)pentanediamide
CID 20546636

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxyphenyl)-3-oxobutanoate?
The IUPAC name of methyl 2-(3-ethoxyphenyl)-3-oxobutanoate (CID 112512277) is methyl 2-(3-ethoxyphenyl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(3-ethoxyphenyl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(3-ethoxyphenyl)-3-oxobutanoate is CCOc1cccc(C(C(C)=O)C(=O)OC)c1.
What is the InChIKey of methyl 2-(3-ethoxyphenyl)-3-oxobutanoate?
The InChIKey is BTXZMKXWUDTTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-17-11-7-5-6-10(8-11)12(9(2)14)13(15)16-3/h5-8,12H,4H2,1-3H3.
What are the key properties of methyl 2-(3-ethoxyphenyl)-3-oxobutanoate?
methyl 2-(3-ethoxyphenyl)-3-oxobutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethoxyphenyl)-3-oxobutanoate is sourced from PubChem (CID 112512277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).