dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate

C14H16O5 — CID 10849188

IUPACdimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H16O5/c1-9-4-6-10(7-5-9)12(15)8-11(13(16)18-2)14(17)19-3/h4-7,11H,8H2,1-3H3
InChIKeyBEOUPRKMTQJMBD-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.53
Rot. Bonds5

About dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate

dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate (PubChem CID 10849188) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate
PubChem CID10849188
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namedimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H16O5/c1-9-4-6-10(7-5-9)12(15)8-11(13(16)18-2)14(17)19-3/h4-7,11H,8H2,1-3H3
InChIKeyBEOUPRKMTQJMBD-UHFFFAOYSA-N
XLogP1.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate (CID 10849188) is dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate is COC(=O)C(CC(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate?
The InChIKey is BEOUPRKMTQJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-9-4-6-10(7-5-9)12(15)8-11(13(16)18-2)14(17)19-3/h4-7,11H,8H2,1-3H3.
What are the key properties of dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate?
dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-methylphenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 10849188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).