(3-hydroxyphenyl) 2-oxoacetate

C8H6O4 — CID 174444543

IUPAC(3-hydroxyphenyl) 2-oxoacetate
SMILESO=CC(=O)Oc1cccc(O)c1
InChIInChI=1S/C8H6O4/c9-5-8(11)12-7-3-1-2-6(10)4-7/h1-5,10H
InChIKeyUCWBGKDAZIIDAY-UHFFFAOYSA-N
MW166.13 g/mol
LogP0.50
Rot. Bonds2

About (3-hydroxyphenyl) 2-oxoacetate

(3-hydroxyphenyl) 2-oxoacetate (PubChem CID 174444543) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is (3-hydroxyphenyl) 2-oxoacetate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 2-oxoacetate
PubChem CID174444543
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name(3-hydroxyphenyl) 2-oxoacetate
SMILESO=CC(=O)Oc1cccc(O)c1
InChIInChI=1S/C8H6O4/c9-5-8(11)12-7-3-1-2-6(10)4-7/h1-5,10H
InChIKeyUCWBGKDAZIIDAY-UHFFFAOYSA-N
XLogP0.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
CID 66768995
(3-hydroxyphenyl) 2-oxopropanoate
CID 22361380
CID 87675096
CID 87675096
3-(3-hydroxyphenyl)phenol;[3-(3-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160578050
4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 69125067
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 88872517
benzene-1,3-diol;3-propan-2-yloxyphenol
CID 159090607
1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
CID 69125146
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 2-oxoacetate?
The IUPAC name of (3-hydroxyphenyl) 2-oxoacetate (CID 174444543) is (3-hydroxyphenyl) 2-oxoacetate.
What is the SMILES notation for (3-hydroxyphenyl) 2-oxoacetate?
The canonical SMILES for (3-hydroxyphenyl) 2-oxoacetate is O=CC(=O)Oc1cccc(O)c1.
What is the InChIKey of (3-hydroxyphenyl) 2-oxoacetate?
The InChIKey is UCWBGKDAZIIDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-5-8(11)12-7-3-1-2-6(10)4-7/h1-5,10H.
What are the key properties of (3-hydroxyphenyl) 2-oxoacetate?
(3-hydroxyphenyl) 2-oxoacetate has a molecular weight of 166.13 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 2-oxoacetate is sourced from PubChem (CID 174444543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).