ethyl 2-acetyl-3-oxo-4-phenoxybutanoate

C14H16O5 — CID 13285458

IUPACethyl 2-acetyl-3-oxo-4-phenoxybutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)COc1ccccc1
InChIInChI=1S/C14H16O5/c1-3-18-14(17)13(10(2)15)12(16)9-19-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3
InChIKeyYPNHBEUQLCGZSD-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.40
Rot. Bonds7

About ethyl 2-acetyl-3-oxo-4-phenoxybutanoate

ethyl 2-acetyl-3-oxo-4-phenoxybutanoate (PubChem CID 13285458) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 2-acetyl-3-oxo-4-phenoxybutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-oxo-4-phenoxybutanoate
PubChem CID13285458
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-acetyl-3-oxo-4-phenoxybutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)COc1ccccc1
InChIInChI=1S/C14H16O5/c1-3-18-14(17)13(10(2)15)12(16)9-19-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3
InChIKeyYPNHBEUQLCGZSD-UHFFFAOYSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
(1-ethoxy-2-phenoxyethylidene)azanium
CID 91267189
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate
CID 69167558
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
CID 98099859
acetic acid;butoxybenzene
CID 162338086
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-oxo-4-phenoxybutanoate?
The IUPAC name of ethyl 2-acetyl-3-oxo-4-phenoxybutanoate (CID 13285458) is ethyl 2-acetyl-3-oxo-4-phenoxybutanoate.
What is the SMILES notation for ethyl 2-acetyl-3-oxo-4-phenoxybutanoate?
The canonical SMILES for ethyl 2-acetyl-3-oxo-4-phenoxybutanoate is CCOC(=O)C(C(C)=O)C(=O)COc1ccccc1.
What is the InChIKey of ethyl 2-acetyl-3-oxo-4-phenoxybutanoate?
The InChIKey is YPNHBEUQLCGZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-18-14(17)13(10(2)15)12(16)9-19-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3.
What are the key properties of ethyl 2-acetyl-3-oxo-4-phenoxybutanoate?
ethyl 2-acetyl-3-oxo-4-phenoxybutanoate has a molecular weight of 264.28 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-oxo-4-phenoxybutanoate is sourced from PubChem (CID 13285458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).