dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate

C15H20O4 — CID 94276263

IUPACdimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C)cc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H20O4/c1-9-6-10(2)12(11(3)7-9)8-13(14(16)18-4)15(17)19-5/h6-7,13H,8H2,1-5H3
InChIKeyRFDHVQZWUFVQJY-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.12
Rot. Bonds4

About dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate

dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate (PubChem CID 94276263) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
PubChem CID94276263
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C)cc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H20O4/c1-9-6-10(2)12(11(3)7-9)8-13(14(16)18-4)15(17)19-5/h6-7,13H,8H2,1-5H3
InChIKeyRFDHVQZWUFVQJY-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.12
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 2-amino-3-(2-hydroxy-4,6-dimethylphenyl)propanoate
CID 155822076
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
methyl 2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 170883567
methyl 5-prop-2-enoyloxy-2-[(2,4,6-trimethylphenyl)methyl]pentanoate
CID 164669561
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate
CID 15673909
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
3-methoxy-1-(2,4,6-trimethylphenyl)butan-2-ol
CID 79616533
3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-amine
CID 63716659

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate (CID 94276263) is dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate is COC(=O)C(Cc1c(C)cc(C)cc1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate?
The InChIKey is RFDHVQZWUFVQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-6-10(2)12(11(3)7-9)8-13(14(16)18-4)15(17)19-5/h6-7,13H,8H2,1-5H3.
What are the key properties of dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate?
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate is sourced from PubChem (CID 94276263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).