dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate

C14H18O4 — CID 94268846

IUPACdimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1cc(C)ccc1C)C(=O)OC
InChIInChI=1S/C14H18O4/c1-9-5-6-10(2)11(7-9)8-12(13(15)17-3)14(16)18-4/h5-7,12H,8H2,1-4H3
InChIKeyJYIDIOYFFQMFOF-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.81
Rot. Bonds4

About dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate

dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate (PubChem CID 94268846) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
PubChem CID94268846
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1cc(C)ccc1C)C(=O)OC
InChIInChI=1S/C14H18O4/c1-9-5-6-10(2)11(7-9)8-12(13(15)17-3)14(16)18-4/h5-7,12H,8H2,1-4H3
InChIKeyJYIDIOYFFQMFOF-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(2,5-dimethylphenyl)methyl]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 (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
1-(2,5-dimethylphenyl)-3-methoxybutan-2-ol
CID 79616300
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 67137581
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351628

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate (CID 94268846) is dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate is COC(=O)C(Cc1cc(C)ccc1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate?
The InChIKey is JYIDIOYFFQMFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-5-6-10(2)11(7-9)8-12(13(15)17-3)14(16)18-4/h5-7,12H,8H2,1-4H3.
What are the key properties of dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate?
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate has a molecular weight of 250.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate is sourced from PubChem (CID 94268846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).