2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid

C15H20O4 — CID 101075758

IUPAC2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid
SMILESCc1ccc(C(C)C)c(CC(C)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C15H20O4/c1-9(2)12-6-5-10(3)7-11(12)8-15(4,13(16)17)14(18)19/h5-7,9H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJEKVOEYRZWKRCH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.84
Rot. Bonds5

About 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid

2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid (PubChem CID 101075758) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid
PubChem CID101075758
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid
SMILESCc1ccc(C(C)C)c(CC(C)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C15H20O4/c1-9(2)12-6-5-10(3)7-11(12)8-15(4,13(16)17)14(18)19/h5-7,9H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJEKVOEYRZWKRCH-UHFFFAOYSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid (CID 101075758) is 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid is Cc1ccc(C(C)C)c(CC(C)(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid?
The InChIKey is JEKVOEYRZWKRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(2)12-6-5-10(3)7-11(12)8-15(4,13(16)17)14(18)19/h5-7,9H,8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid?
2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid has a molecular weight of 264.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 101075758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).