2-ethyl-2-(3-methoxyphenyl)propanedioic acid

C12H14O5 — CID 165450739

IUPAC2-ethyl-2-(3-methoxyphenyl)propanedioic acid
SMILESCCC(C(=O)O)(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-5-4-6-9(7-8)17-2/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFFTWPEKQPPFRQC-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.51
Rot. Bonds5

About 2-ethyl-2-(3-methoxyphenyl)propanedioic acid

2-ethyl-2-(3-methoxyphenyl)propanedioic acid (PubChem CID 165450739) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-ethyl-2-(3-methoxyphenyl)propanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(3-methoxyphenyl)propanedioic acid
PubChem CID165450739
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-ethyl-2-(3-methoxyphenyl)propanedioic acid
SMILESCCC(C(=O)O)(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-5-4-6-9(7-8)17-2/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFFTWPEKQPPFRQC-UHFFFAOYSA-N
XLogP1.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.51
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

2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
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)propanoic acid
CID 4018837
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
2-ethyl-2-(3-methoxyphenyl)butanal
CID 154306281
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methoxyphenyl)propanedioic acid?
The IUPAC name of 2-ethyl-2-(3-methoxyphenyl)propanedioic acid (CID 165450739) is 2-ethyl-2-(3-methoxyphenyl)propanedioic acid.
What is the SMILES notation for 2-ethyl-2-(3-methoxyphenyl)propanedioic acid?
The canonical SMILES for 2-ethyl-2-(3-methoxyphenyl)propanedioic acid is CCC(C(=O)O)(C(=O)O)c1cccc(OC)c1.
What is the InChIKey of 2-ethyl-2-(3-methoxyphenyl)propanedioic acid?
The InChIKey is FFTWPEKQPPFRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-5-4-6-9(7-8)17-2/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-2-(3-methoxyphenyl)propanedioic acid?
2-ethyl-2-(3-methoxyphenyl)propanedioic acid has a molecular weight of 238.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methoxyphenyl)propanedioic acid is sourced from PubChem (CID 165450739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).