4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

C12H12O6 — CID 70096567

IUPAC4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc(OC)c1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C12H12O6/c1-17-9-4-3-5-10(18-2)11(9)7(13)6-8(14)12(15)16/h3-6,13H,1-2H3,(H,15,16)
InChIKeyMFAZIEHCCPSKMP-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.26
Rot. Bonds5

About 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70096567) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70096567
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1cccc(OC)c1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C12H12O6/c1-17-9-4-3-5-10(18-2)11(9)7(13)6-8(14)12(15)16/h3-6,13H,1-2H3,(H,15,16)
InChIKeyMFAZIEHCCPSKMP-UHFFFAOYSA-N
XLogP1.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
CID 75074309
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74565208
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-methoxyphenol;oxalic acid
CID 162319729
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364
2,6-dimethoxybenzohydrazide
CID 2806104
sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 23667840
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate
CID 172856957
(Z)-4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71592548
acetyl 2,6-dimethoxybenzoate
CID 57154954

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 70096567) is 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is COc1cccc(OC)c1C(O)=CC(=O)C(=O)O.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is MFAZIEHCCPSKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-17-9-4-3-5-10(18-2)11(9)7(13)6-8(14)12(15)16/h3-6,13H,1-2H3,(H,15,16).
What are the key properties of 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 252.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70096567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).