ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate

C15H20O4 — CID 18172568

IUPACethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCc1ccc(CC)cc1
InChIInChI=1S/C15H20O4/c1-3-12-5-7-13(8-6-12)10-18-11-14(16)9-15(17)19-4-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyXYSPYPLVCMVVJT-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.29
Rot. Bonds8

About ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate

ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate (PubChem CID 18172568) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
PubChem CID18172568
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COCc1ccc(CC)cc1
InChIInChI=1S/C15H20O4/c1-3-12-5-7-13(8-6-12)10-18-11-14(16)9-15(17)19-4-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyXYSPYPLVCMVVJT-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.29
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 4-[(3-methoxyphenyl)methoxy]-3-oxobutanoate
CID 63892220
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
CID 13457217
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
ethyl 4-[2-(4-ethylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 9088083
(4-ethylphenyl)methyl 2-aminoacetate
CID 94253757
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
CID 134833162
1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one
CID 170561700
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
CID 102330010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate (CID 18172568) is ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate is CCOC(=O)CC(=O)COCc1ccc(CC)cc1.
What is the InChIKey of ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate?
The InChIKey is XYSPYPLVCMVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-12-5-7-13(8-6-12)10-18-11-14(16)9-15(17)19-4-2/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate?
ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate has a molecular weight of 264.32 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate is sourced from PubChem (CID 18172568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).