(4-methoxyphenyl) 2-oxoacetate

C9H8O4 — CID 165359062

IUPAC(4-methoxyphenyl) 2-oxoacetate
SMILESCOc1ccc(OC(=O)C=O)cc1
InChIInChI=1S/C9H8O4/c1-12-7-2-4-8(5-3-7)13-9(11)6-10/h2-6H,1H3
InChIKeyHSVWDAVCRSLIKG-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.80
Rot. Bonds3

About (4-methoxyphenyl) 2-oxoacetate

(4-methoxyphenyl) 2-oxoacetate (PubChem CID 165359062) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-oxoacetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-oxoacetate
PubChem CID165359062
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(4-methoxyphenyl) 2-oxoacetate
SMILESCOc1ccc(OC(=O)C=O)cc1
InChIInChI=1S/C9H8O4/c1-12-7-2-4-8(5-3-7)13-9(11)6-10/h2-6H,1H3
InChIKeyHSVWDAVCRSLIKG-UHFFFAOYSA-N
XLogP0.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.80
H-Bond Donors ≤ 50
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

(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
bis(4-methoxyphenyl) propanedioate
CID 12000137
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-oxoacetate?
The IUPAC name of (4-methoxyphenyl) 2-oxoacetate (CID 165359062) is (4-methoxyphenyl) 2-oxoacetate.
What is the SMILES notation for (4-methoxyphenyl) 2-oxoacetate?
The canonical SMILES for (4-methoxyphenyl) 2-oxoacetate is COc1ccc(OC(=O)C=O)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-oxoacetate?
The InChIKey is HSVWDAVCRSLIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-12-7-2-4-8(5-3-7)13-9(11)6-10/h2-6H,1H3.
What are the key properties of (4-methoxyphenyl) 2-oxoacetate?
(4-methoxyphenyl) 2-oxoacetate has a molecular weight of 180.16 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-oxoacetate is sourced from PubChem (CID 165359062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).