1-(4-hydroxyphenyl)ethyl 2-oxopropanoate

C11H12O4 — CID 139681074

IUPAC1-(4-hydroxyphenyl)ethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(C)c1ccc(O)cc1
InChIInChI=1S/C11H12O4/c1-7(12)11(14)15-8(2)9-3-5-10(13)6-4-9/h3-6,8,13H,1-2H3
InChIKeyCLKMRZBPYARQGV-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.59
Rot. Bonds3

About 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate

1-(4-hydroxyphenyl)ethyl 2-oxopropanoate (PubChem CID 139681074) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)ethyl 2-oxopropanoate
PubChem CID139681074
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-(4-hydroxyphenyl)ethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(C)c1ccc(O)cc1
InChIInChI=1S/C11H12O4/c1-7(12)11(14)15-8(2)9-3-5-10(13)6-4-9/h3-6,8,13H,1-2H3
InChIKeyCLKMRZBPYARQGV-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1R)-1-(4-hydroxyphenyl)ethoxy]propanoic acid
CID 67533355
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
4-(1-ethoxyethyl)phenol
CID 15774870
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate
CID 140988760
[(1R)-1-[4-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]ethyl] acetate
CID 10334074
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate?
The IUPAC name of 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate (CID 139681074) is 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate.
What is the SMILES notation for 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate?
The canonical SMILES for 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate is CC(=O)C(=O)OC(C)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate?
The InChIKey is CLKMRZBPYARQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(12)11(14)15-8(2)9-3-5-10(13)6-4-9/h3-6,8,13H,1-2H3.
What are the key properties of 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate?
1-(4-hydroxyphenyl)ethyl 2-oxopropanoate has a molecular weight of 208.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)ethyl 2-oxopropanoate is sourced from PubChem (CID 139681074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).