dimethyl 2-(2,5-dimethoxyphenyl)propanedioate

C13H16O6 — CID 94278774

IUPACdimethyl 2-(2,5-dimethoxyphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O6/c1-16-8-5-6-10(17-2)9(7-8)11(12(14)18-3)13(15)19-4/h5-7,11H,1-4H3
InChIKeyMHABOHVWQKSVCH-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.13
Rot. Bonds5

About dimethyl 2-(2,5-dimethoxyphenyl)propanedioate

dimethyl 2-(2,5-dimethoxyphenyl)propanedioate (PubChem CID 94278774) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is dimethyl 2-(2,5-dimethoxyphenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,5-dimethoxyphenyl)propanedioate
PubChem CID94278774
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namedimethyl 2-(2,5-dimethoxyphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O6/c1-16-8-5-6-10(17-2)9(7-8)11(12(14)18-3)13(15)19-4/h5-7,11H,1-4H3
InChIKeyMHABOHVWQKSVCH-UHFFFAOYSA-N
XLogP1.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.13
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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Related Compounds

3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
CID 112501653
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
methyl 2-(cyclopropylamino)-2-(2,5-dimethoxyphenyl)acetate
CID 54918830
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
CID 102159626
1-(2,5-dimethoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954299

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,5-dimethoxyphenyl)propanedioate?
The IUPAC name of dimethyl 2-(2,5-dimethoxyphenyl)propanedioate (CID 94278774) is dimethyl 2-(2,5-dimethoxyphenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,5-dimethoxyphenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2,5-dimethoxyphenyl)propanedioate is COC(=O)C(C(=O)OC)c1cc(OC)ccc1OC.
What is the InChIKey of dimethyl 2-(2,5-dimethoxyphenyl)propanedioate?
The InChIKey is MHABOHVWQKSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-16-8-5-6-10(17-2)9(7-8)11(12(14)18-3)13(15)19-4/h5-7,11H,1-4H3.
What are the key properties of dimethyl 2-(2,5-dimethoxyphenyl)propanedioate?
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate has a molecular weight of 268.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,5-dimethoxyphenyl)propanedioate is sourced from PubChem (CID 94278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).