diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate

C17H24O4 — CID 103972968

IUPACdiethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(CC)(Cc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-17(15(18)20-6-2,16(19)21-7-3)12-14-10-8-9-13(4)11-14/h8-11H,5-7,12H2,1-4H3
InChIKeyJUZXLFDFGPXFNF-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.06
Rot. Bonds7

About diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate

diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate (PubChem CID 103972968) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
PubChem CID103972968
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(CC)(Cc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-17(15(18)20-6-2,16(19)21-7-3)12-14-10-8-9-13(4)11-14/h8-11H,5-7,12H2,1-4H3
InChIKeyJUZXLFDFGPXFNF-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-ethyl-2-[(3-methylphenyl)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

2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974448

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate (CID 103972968) is diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate is CCOC(=O)C(CC)(Cc1cccc(C)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate?
The InChIKey is JUZXLFDFGPXFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-17(15(18)20-6-2,16(19)21-7-3)12-14-10-8-9-13(4)11-14/h8-11H,5-7,12H2,1-4H3.
What are the key properties of diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate?
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate is sourced from PubChem (CID 103972968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).