dimethyl 2-(2-methylphenyl)propanedioate

C12H14O4 — CID 11276084

IUPACdimethyl 2-(2-methylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1C
InChIInChI=1S/C12H14O4/c1-8-6-4-5-7-9(8)10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3
InChIKeyLMUFQFURSLNGCL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.42
Rot. Bonds3

About dimethyl 2-(2-methylphenyl)propanedioate

dimethyl 2-(2-methylphenyl)propanedioate (PubChem CID 11276084) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is dimethyl 2-(2-methylphenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylphenyl)propanedioate
PubChem CID11276084
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namedimethyl 2-(2-methylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1C
InChIInChI=1S/C12H14O4/c1-8-6-4-5-7-9(8)10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3
InChIKeyLMUFQFURSLNGCL-UHFFFAOYSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
CID 143317164
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate
CID 163216157
methyl N-[1-(2-methylphenyl)ethyl]carbamate
CID 112683657
methyl 2-(2-methoxyanilino)-2-(2-methylphenyl)acetate
CID 60993730

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylphenyl)propanedioate?
The IUPAC name of dimethyl 2-(2-methylphenyl)propanedioate (CID 11276084) is dimethyl 2-(2-methylphenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylphenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylphenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccccc1C.
What is the InChIKey of dimethyl 2-(2-methylphenyl)propanedioate?
The InChIKey is LMUFQFURSLNGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-6-4-5-7-9(8)10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3.
What are the key properties of dimethyl 2-(2-methylphenyl)propanedioate?
dimethyl 2-(2-methylphenyl)propanedioate has a molecular weight of 222.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylphenyl)propanedioate is sourced from PubChem (CID 11276084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).