dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate

C14H18O5 — CID 18626507

IUPACdimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(C)c(OC)c1)C(=O)OC
InChIInChI=1S/C14H18O5/c1-9-5-6-10(8-12(9)17-2)7-11(13(15)18-3)14(16)19-4/h5-6,8,11H,7H2,1-4H3
InChIKeyBXTQZTQFWFWGFI-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.51
Rot. Bonds5

About dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate

dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate (PubChem CID 18626507) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
PubChem CID18626507
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(C)c(OC)c1)C(=O)OC
InChIInChI=1S/C14H18O5/c1-9-5-6-10(8-12(9)17-2)7-11(13(15)18-3)14(16)19-4/h5-6,8,11H,7H2,1-4H3
InChIKeyBXTQZTQFWFWGFI-UHFFFAOYSA-N
XLogP1.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
methyl 2-hydroxy-3-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]propanoate
CID 103879287
methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate
CID 10803724
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
2-chloro-N-[(3-methoxy-4-methylphenyl)methyl]acetamide
CID 166403835
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
N-[(3-methoxy-4-methylphenyl)methyl]hydroxylamine
CID 117276489
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
N-(2-aminoethyl)-2-(3-methoxy-4-methylphenyl)acetamide;hydrochloride
CID 119383063
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate (CID 18626507) is dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate is COC(=O)C(Cc1ccc(C)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate?
The InChIKey is BXTQZTQFWFWGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9-5-6-10(8-12(9)17-2)7-11(13(15)18-3)14(16)19-4/h5-6,8,11H,7H2,1-4H3.
What are the key properties of dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate?
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate has a molecular weight of 266.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate is sourced from PubChem (CID 18626507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).