dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate

C15H18O6 — CID 67076719

IUPACdimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
SMILESCOC(=O)Cc1cccc(C(C)(C(=O)OC)C(=O)OC)c1
InChIInChI=1S/C15H18O6/c1-15(13(17)20-3,14(18)21-4)11-7-5-6-10(8-11)9-12(16)19-2/h5-8H,9H2,1-4H3
InChIKeyRVYFOOFREIEWEC-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.01
Rot. Bonds5

About dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate

dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate (PubChem CID 67076719) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
PubChem CID67076719
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namedimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
SMILESCOC(=O)Cc1cccc(C(C)(C(=O)OC)C(=O)OC)c1
InChIInChI=1S/C15H18O6/c1-15(13(17)20-3,14(18)21-4)11-7-5-6-10(8-11)9-12(16)19-2/h5-8H,9H2,1-4H3
InChIKeyRVYFOOFREIEWEC-UHFFFAOYSA-N
XLogP1.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
1-[3-(2-methoxypropan-2-yl)phenyl]propan-2-one
CID 117114916
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
CID 172801156
CID 172801156
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate (CID 67076719) is dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate is COC(=O)Cc1cccc(C(C)(C(=O)OC)C(=O)OC)c1.
What is the InChIKey of dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate?
The InChIKey is RVYFOOFREIEWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-15(13(17)20-3,14(18)21-4)11-7-5-6-10(8-11)9-12(16)19-2/h5-8H,9H2,1-4H3.
What are the key properties of dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate?
dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate has a molecular weight of 294.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate is sourced from PubChem (CID 67076719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).