dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate

C15H16O5 — CID 802091

IUPACdimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate
SMILESCOC(=O)C(=CC(=O)c1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H16O5/c1-9-5-6-11(10(2)7-9)13(16)8-12(14(17)19-3)15(18)20-4/h5-8H,1-4H3
InChIKeyHRMFNPHYYHSNFM-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.76
Rot. Bonds4

About dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate

dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate (PubChem CID 802091) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate
PubChem CID802091
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namedimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate
SMILESCOC(=O)C(=CC(=O)c1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H16O5/c1-9-5-6-11(10(2)7-9)13(16)8-12(14(17)19-3)15(18)20-4/h5-8H,1-4H3
InChIKeyHRMFNPHYYHSNFM-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
(2,4-dimethylbenzoyl)-oxophosphanium
CID 151738944
1-[(1E)-3-(2,4-dimethylphenyl)-1-methoxybuta-1,3-dienyl]-2,4-dimethylbenzene
CID 89138571
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate
CID 67563358
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(2,4-dimethylphenyl)-2-methoxypentan-1-one
CID 116708065
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate?
The IUPAC name of dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate (CID 802091) is dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate is COC(=O)C(=CC(=O)c1ccc(C)cc1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate?
The InChIKey is HRMFNPHYYHSNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9-5-6-11(10(2)7-9)13(16)8-12(14(17)19-3)15(18)20-4/h5-8H,1-4H3.
What are the key properties of dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate?
dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate has a molecular weight of 276.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate is sourced from PubChem (CID 802091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).