2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid

C13H16O4 — CID 71765934

IUPAC2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
SMILESCc1ccc(CCC(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9-3-5-10(6-4-9)7-8-13(2,11(14)15)12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPHRZEACUVXCERF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.10
Rot. Bonds5

About 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid

2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid (PubChem CID 71765934) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
PubChem CID71765934
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
SMILESCc1ccc(CCC(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9-3-5-10(6-4-9)7-8-13(2,11(14)15)12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPHRZEACUVXCERF-UHFFFAOYSA-N
XLogP2.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
CID 71765933
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
CID 159889737
2-(hydroxymethyl)-2-methyl-4-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]butanoic acid
CID 20722165
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
CID 158053687
1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene
CID 135084054
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
1-methyl-4-[1,1,3-tris(4-methylphenyl)propyl]benzene
CID 59427035
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid?
The IUPAC name of 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid (CID 71765934) is 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid?
The canonical SMILES for 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid is Cc1ccc(CCC(C)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid?
The InChIKey is PHRZEACUVXCERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-3-5-10(6-4-9)7-8-13(2,11(14)15)12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid?
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid has a molecular weight of 236.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid is sourced from PubChem (CID 71765934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).