diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate

C15H20O6 — CID 59114437

IUPACdiethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OC)c(O)c1)C(=O)OCC
InChIInChI=1S/C15H20O6/c1-4-20-14(17)11(15(18)21-5-2)8-10-6-7-13(19-3)12(16)9-10/h6-7,9,11,16H,4-5,8H2,1-3H3
InChIKeyUELRTFPNCMRZFR-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.69
Rot. Bonds7

About diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate

diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate (PubChem CID 59114437) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
PubChem CID59114437
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namediethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OC)c(O)c1)C(=O)OCC
InChIInChI=1S/C15H20O6/c1-4-20-14(17)11(15(18)21-5-2)8-10-6-7-13(19-3)12(16)9-10/h6-7,9,11,16H,4-5,8H2,1-3H3
InChIKeyUELRTFPNCMRZFR-UHFFFAOYSA-N
XLogP1.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
2-methoxy-5-(2-methylpentyl)phenol
CID 154974152
2-(aminomethyl)-3-(3-hydroxy-4-methoxyphenyl)-N-methylpropanamide
CID 62097179
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
2-(aminomethyl)-N,N-diethyl-3-(3-hydroxy-4-methoxyphenyl)propanamide
CID 62082772
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
5-(aminomethyl)-2-methoxyphenol
CID 1132998

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate (CID 59114437) is diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(OC)c(O)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate?
The InChIKey is UELRTFPNCMRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-20-14(17)11(15(18)21-5-2)8-10-6-7-13(19-3)12(16)9-10/h6-7,9,11,16H,4-5,8H2,1-3H3.
What are the key properties of diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate?
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate has a molecular weight of 296.32 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 59114437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).