dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate

C14H18O4 — CID 141073428

IUPACdimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)c1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-9-5-7-11(8-6-9)10(2)12(13(15)17-3)14(16)18-4/h5-8,10,12H,1-4H3
InChIKeyAHVRIWIWTUSIIN-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.06
Rot. Bonds4

About dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate

dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate (PubChem CID 141073428) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
PubChem CID141073428
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)c1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-9-5-7-11(8-6-9)10(2)12(13(15)17-3)14(16)18-4/h5-8,10,12H,1-4H3
InChIKeyAHVRIWIWTUSIIN-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.06
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 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate
CID 101159725
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66066407
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
CID 7321821

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate (CID 141073428) is dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate is COC(=O)C(C(=O)OC)C(C)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate?
The InChIKey is AHVRIWIWTUSIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-5-7-11(8-6-9)10(2)12(13(15)17-3)14(16)18-4/h5-8,10,12H,1-4H3.
What are the key properties of dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate?
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate has a molecular weight of 250.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate is sourced from PubChem (CID 141073428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).