dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate

C17H24O6 — CID 15673909

IUPACdimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C)c(OC)c(C)c(C)c1OC)C(=O)OC
InChIInChI=1S/C17H24O6/c1-9-10(2)15(21-5)12(11(3)14(9)20-4)8-13(16(18)22-6)17(19)23-7/h13H,8H2,1-7H3
InChIKeyJHGOOHLRGZHUPP-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.13
Rot. Bonds6

About dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate

dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate (PubChem CID 15673909) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate
PubChem CID15673909
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namedimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(C)c(OC)c(C)c(C)c1OC)C(=O)OC
InChIInChI=1S/C17H24O6/c1-9-10(2)15(21-5)12(11(3)14(9)20-4)8-13(16(18)22-6)17(19)23-7/h13H,8H2,1-7H3
InChIKeyJHGOOHLRGZHUPP-UHFFFAOYSA-N
XLogP2.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate (CID 15673909) is dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate is COC(=O)C(Cc1c(C)c(OC)c(C)c(C)c1OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate?
The InChIKey is JHGOOHLRGZHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-9-10(2)15(21-5)12(11(3)14(9)20-4)8-13(16(18)22-6)17(19)23-7/h13H,8H2,1-7H3.
What are the key properties of dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate?
dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate has a molecular weight of 324.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate is sourced from PubChem (CID 15673909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).