ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate

C14H18O4 — CID 60643754

IUPACethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C14H18O4/c1-4-17-14(16)8-12(15)9-18-13-6-10(2)5-11(3)7-13/h5-7H,4,8-9H2,1-3H3
InChIKeyURZFCJVHSJYFHQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.20
Rot. Bonds6

About ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate

ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate (PubChem CID 60643754) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
PubChem CID60643754
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C14H18O4/c1-4-17-14(16)8-12(15)9-18-13-6-10(2)5-11(3)7-13/h5-7H,4,8-9H2,1-3H3
InChIKeyURZFCJVHSJYFHQ-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.20
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 2-(3-hydroxy-5-methylphenoxy)acetate
CID 90066634
ethyl 2-(3-methoxy-5-methylphenoxy)acetate
CID 59177445
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
1-(3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107507960
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
ethyl 2-(3,4,5-trimethylphenoxy)acetate
CID 141147627
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
CID 86748689
ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
CID 60644149
ethyl 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]acetate
CID 60676948

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate (CID 60643754) is ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate?
The InChIKey is URZFCJVHSJYFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-17-14(16)8-12(15)9-18-13-6-10(2)5-11(3)7-13/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate?
ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate has a molecular weight of 250.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate is sourced from PubChem (CID 60643754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).