dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate

C16H20O7 — CID 10805898

IUPACdimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(COC(=O)C(C)(C)C)c(C(=O)OC)c1O
InChIInChI=1S/C16H20O7/c1-16(2,3)15(20)23-8-9-6-7-10(13(18)21-4)12(17)11(9)14(19)22-5/h6-7,17H,8H2,1-5H3
InChIKeyZPWCNTFLAXQFKF-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.05
Rot. Bonds4

About dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate

dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate (PubChem CID 10805898) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate
PubChem CID10805898
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namedimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(COC(=O)C(C)(C)C)c(C(=O)OC)c1O
InChIInChI=1S/C16H20O7/c1-16(2,3)15(20)23-8-9-6-7-10(13(18)21-4)12(17)11(9)14(19)22-5/h6-7,17H,8H2,1-5H3
InChIKeyZPWCNTFLAXQFKF-UHFFFAOYSA-N
XLogP2.05
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
(2-phenylphenyl)methyl 2,2-dimethylpropanoate
CID 143507631
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate
CID 158338817
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
(2-formylphenyl)methyl 2,2-dimethylpropanoate
CID 10560870
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 165346081

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate (CID 10805898) is dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate is COC(=O)c1ccc(COC(=O)C(C)(C)C)c(C(=O)OC)c1O.
What is the InChIKey of dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is ZPWCNTFLAXQFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-16(2,3)15(20)23-8-9-6-7-10(13(18)21-4)12(17)11(9)14(19)22-5/h6-7,17H,8H2,1-5H3.
What are the key properties of dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate?
dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 10805898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).