diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate

C17H24O4 — CID 103972624

IUPACdiethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1cc(C)ccc1C)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-6-20-15(18)17(5,16(19)21-7-2)11-14-10-12(3)8-9-13(14)4/h8-10H,6-7,11H2,1-5H3
InChIKeyYDWCIYUWDGHEOK-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.98
Rot. Bonds6

About diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate

diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate (PubChem CID 103972624) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
PubChem CID103972624
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1cc(C)ccc1C)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-6-20-15(18)17(5,16(19)21-7-2)11-14-10-12(3)8-9-13(14)4/h8-10H,6-7,11H2,1-5H3
InChIKeyYDWCIYUWDGHEOK-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.98
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 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038
2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate
CID 91658040
diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate
CID 599928
3-(2,5-dimethylphenyl)-1,1-diethoxypropan-2-one
CID 79496033
4-amino-N-[(2,5-dimethylphenyl)methyl]-N,3,3-trimethylbutanamide
CID 115157370
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoate
CID 115128462
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate (CID 103972624) is diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate is CCOC(=O)C(C)(Cc1cc(C)ccc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate?
The InChIKey is YDWCIYUWDGHEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-20-15(18)17(5,16(19)21-7-2)11-14-10-12(3)8-9-13(14)4/h8-10H,6-7,11H2,1-5H3.
What are the key properties of diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate?
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate has a molecular weight of 292.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate is sourced from PubChem (CID 103972624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).