(4-hydroxyphenyl) 2-oxopropanoate

C9H8O4 — CID 22601056

IUPAC(4-hydroxyphenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C9H8O4/c1-6(10)9(12)13-8-4-2-7(11)3-5-8/h2-5,11H,1H3
InChIKeyRREBWXYAUAGEPU-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.89
Rot. Bonds2

About (4-hydroxyphenyl) 2-oxopropanoate

(4-hydroxyphenyl) 2-oxopropanoate (PubChem CID 22601056) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-oxopropanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-oxopropanoate
PubChem CID22601056
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(4-hydroxyphenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C9H8O4/c1-6(10)9(12)13-8-4-2-7(11)3-5-8/h2-5,11H,1H3
InChIKeyRREBWXYAUAGEPU-UHFFFAOYSA-N
XLogP0.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 2-oxopropanoate
CID 22420053
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
(3-hydroxyphenyl) 2-oxopropanoate
CID 22361380
(4-hydroxyphenyl) 3-methyl-2-methylidenebutanoate
CID 174714614
[4-(2-methylpropyl)phenyl] 2-oxopropanoate
CID 67882430
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
(4-hydroxyphenyl) 2-formylprop-2-enoate
CID 54365742
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
CID 91296583
CID 91296583
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-oxopropanoate?
The IUPAC name of (4-hydroxyphenyl) 2-oxopropanoate (CID 22601056) is (4-hydroxyphenyl) 2-oxopropanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2-oxopropanoate?
The canonical SMILES for (4-hydroxyphenyl) 2-oxopropanoate is CC(=O)C(=O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2-oxopropanoate?
The InChIKey is RREBWXYAUAGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-6(10)9(12)13-8-4-2-7(11)3-5-8/h2-5,11H,1H3.
What are the key properties of (4-hydroxyphenyl) 2-oxopropanoate?
(4-hydroxyphenyl) 2-oxopropanoate has a molecular weight of 180.16 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-oxopropanoate is sourced from PubChem (CID 22601056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).