methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate

C13H14O5 — CID 3803733

IUPACmethyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
SMILESCCOc1ccc(C(=O)CC(=O)C(=O)OC)cc1
InChIInChI=1S/C13H14O5/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-7H,3,8H2,1-2H3
InChIKeyPFPBZQIEMJJXBN-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.40
Rot. Bonds6

About methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate

methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate (PubChem CID 3803733) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
PubChem CID3803733
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
SMILESCCOc1ccc(C(=O)CC(=O)C(=O)OC)cc1
InChIInChI=1S/C13H14O5/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-7H,3,8H2,1-2H3
InChIKeyPFPBZQIEMJJXBN-UHFFFAOYSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate (CID 3803733) is methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate is CCOc1ccc(C(=O)CC(=O)C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate?
The InChIKey is PFPBZQIEMJJXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate?
methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate has a molecular weight of 250.25 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 3803733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).