ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate

C15H18O6 — CID 21326470

IUPACethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate
SMILESCCOC(=O)C(OC(=O)C(C)c1ccc(O)cc1)C(C)=O
InChIInChI=1S/C15H18O6/c1-4-20-15(19)13(10(3)16)21-14(18)9(2)11-5-7-12(17)8-6-11/h5-9,13,17H,4H2,1-3H3
InChIKeyZFWDYJBSIMNLMG-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.56
Rot. Bonds6

About ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate

ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate (PubChem CID 21326470) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate
PubChem CID21326470
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Nameethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate
SMILESCCOC(=O)C(OC(=O)C(C)c1ccc(O)cc1)C(C)=O
InChIInChI=1S/C15H18O6/c1-4-20-15(19)13(10(3)16)21-14(18)9(2)11-5-7-12(17)8-6-11/h5-9,13,17H,4H2,1-3H3
InChIKeyZFWDYJBSIMNLMG-UHFFFAOYSA-N
XLogP1.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
CID 139176333
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
phosphanyl 2-(4-hydroxyphenyl)propanoate
CID 121404304
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethyl (2S)-2-phenylpropanoate
CID 7204861
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl (2S)-2-acetamido-2-(4-hydroxyphenyl)acetate
CID 93477748

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate?
The IUPAC name of ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate (CID 21326470) is ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate is CCOC(=O)C(OC(=O)C(C)c1ccc(O)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate?
The InChIKey is ZFWDYJBSIMNLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-20-15(19)13(10(3)16)21-14(18)9(2)11-5-7-12(17)8-6-11/h5-9,13,17H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate?
ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate has a molecular weight of 294.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate is sourced from PubChem (CID 21326470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).