2-(3-methoxyphenyl)-2-methylpropanedioic acid

C11H12O5 — CID 83536911

IUPAC2-(3-methoxyphenyl)-2-methylpropanedioic acid
SMILESCOc1cccc(C(C)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C11H12O5/c1-11(9(12)13,10(14)15)7-4-3-5-8(6-7)16-2/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyHQLDQBSOCUNAFF-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.12
Rot. Bonds4

About 2-(3-methoxyphenyl)-2-methylpropanedioic acid

2-(3-methoxyphenyl)-2-methylpropanedioic acid (PubChem CID 83536911) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-methylpropanedioic acid
PubChem CID83536911
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-(3-methoxyphenyl)-2-methylpropanedioic acid
SMILESCOc1cccc(C(C)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C11H12O5/c1-11(9(12)13,10(14)15)7-4-3-5-8(6-7)16-2/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyHQLDQBSOCUNAFF-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
2-ethyl-2-(3-methoxyphenyl)propanedioic acid
CID 165450739
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
CID 170564927
2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
CID 114994834
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-methylpropanedioic acid?
The IUPAC name of 2-(3-methoxyphenyl)-2-methylpropanedioic acid (CID 83536911) is 2-(3-methoxyphenyl)-2-methylpropanedioic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-methylpropanedioic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-2-methylpropanedioic acid is COc1cccc(C(C)(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-methylpropanedioic acid?
The InChIKey is HQLDQBSOCUNAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-11(9(12)13,10(14)15)7-4-3-5-8(6-7)16-2/h3-6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-methoxyphenyl)-2-methylpropanedioic acid?
2-(3-methoxyphenyl)-2-methylpropanedioic acid has a molecular weight of 224.21 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-methylpropanedioic acid is sourced from PubChem (CID 83536911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).