(3-hydroxyphenyl) 2-oxopropanoate

C9H8O4 — CID 22361380

IUPAC(3-hydroxyphenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1cccc(O)c1
InChIInChI=1S/C9H8O4/c1-6(10)9(12)13-8-4-2-3-7(11)5-8/h2-5,11H,1H3
InChIKeyWMSXDNWBIRUCJG-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.89
Rot. Bonds2

About (3-hydroxyphenyl) 2-oxopropanoate

(3-hydroxyphenyl) 2-oxopropanoate (PubChem CID 22361380) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (3-hydroxyphenyl) 2-oxopropanoate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 2-oxopropanoate
PubChem CID22361380
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(3-hydroxyphenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1cccc(O)c1
InChIInChI=1S/C9H8O4/c1-6(10)9(12)13-8-4-2-3-7(11)5-8/h2-5,11H,1H3
InChIKeyWMSXDNWBIRUCJG-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

(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 88872517
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056
(3-hydroxyphenyl) 2-oxoacetate
CID 174444543
bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
CID 66768995
benzene-1,3-diol;3-propan-2-yloxyphenol
CID 159090607
(3-hydroxyphenyl) (2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 126707992
CID 91296583
CID 91296583
(3-hydroxyphenyl) pentanoate
CID 68903948
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
(3-hydroxyphenyl) N-(cyanomethyl)carbamate
CID 112708821
ethane;3-methoxyphenol
CID 142018283

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 2-oxopropanoate?
The IUPAC name of (3-hydroxyphenyl) 2-oxopropanoate (CID 22361380) is (3-hydroxyphenyl) 2-oxopropanoate.
What is the SMILES notation for (3-hydroxyphenyl) 2-oxopropanoate?
The canonical SMILES for (3-hydroxyphenyl) 2-oxopropanoate is CC(=O)C(=O)Oc1cccc(O)c1.
What is the InChIKey of (3-hydroxyphenyl) 2-oxopropanoate?
The InChIKey is WMSXDNWBIRUCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-6(10)9(12)13-8-4-2-3-7(11)5-8/h2-5,11H,1H3.
What are the key properties of (3-hydroxyphenyl) 2-oxopropanoate?
(3-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 (3-hydroxyphenyl) 2-oxopropanoate is sourced from PubChem (CID 22361380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).