3-methyl-3-(4-methylphenyl)pentanedioic acid

C13H16O4 — CID 13396095

IUPAC3-methyl-3-(4-methylphenyl)pentanedioic acid
SMILESCc1ccc(C(C)(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9-3-5-10(6-4-9)13(2,7-11(14)15)8-12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLNMONFVMDADLCJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.20
Rot. Bonds5

About 3-methyl-3-(4-methylphenyl)pentanedioic acid

3-methyl-3-(4-methylphenyl)pentanedioic acid (PubChem CID 13396095) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-3-(4-methylphenyl)pentanedioic acid.

Molecular Properties

Compound Name3-methyl-3-(4-methylphenyl)pentanedioic acid
PubChem CID13396095
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-methyl-3-(4-methylphenyl)pentanedioic acid
SMILESCc1ccc(C(C)(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9-3-5-10(6-4-9)13(2,7-11(14)15)8-12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLNMONFVMDADLCJ-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-3-(4-methylphenyl)butanoic acid
CID 83818698
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
3-(ethylamino)-3-(4-methylphenyl)butanoic acid
CID 65236813
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
CID 11033191
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
carbonic acid;1,4-xylene
CID 89415214
2-aminoacetic acid;ethane;1,4-xylene
CID 143195135

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylphenyl)pentanedioic acid?
The IUPAC name of 3-methyl-3-(4-methylphenyl)pentanedioic acid (CID 13396095) is 3-methyl-3-(4-methylphenyl)pentanedioic acid.
What is the SMILES notation for 3-methyl-3-(4-methylphenyl)pentanedioic acid?
The canonical SMILES for 3-methyl-3-(4-methylphenyl)pentanedioic acid is Cc1ccc(C(C)(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-3-(4-methylphenyl)pentanedioic acid?
The InChIKey is LNMONFVMDADLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-3-5-10(6-4-9)13(2,7-11(14)15)8-12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-3-(4-methylphenyl)pentanedioic acid?
3-methyl-3-(4-methylphenyl)pentanedioic acid has a molecular weight of 236.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methylphenyl)pentanedioic acid is sourced from PubChem (CID 13396095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).