dimethyl 4-acetylbenzene-1,3-dicarboxylate

C12H12O5 — CID 69333095

IUPACdimethyl 4-acetylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C(C)=O)c(C(=O)OC)c1
InChIInChI=1S/C12H12O5/c1-7(13)9-5-4-8(11(14)16-2)6-10(9)12(15)17-3/h4-6H,1-3H3
InChIKeyATLPYEFQBJGUBP-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.46
Rot. Bonds3

About dimethyl 4-acetylbenzene-1,3-dicarboxylate

dimethyl 4-acetylbenzene-1,3-dicarboxylate (PubChem CID 69333095) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is dimethyl 4-acetylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-acetylbenzene-1,3-dicarboxylate
PubChem CID69333095
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namedimethyl 4-acetylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C(C)=O)c(C(=O)OC)c1
InChIInChI=1S/C12H12O5/c1-7(13)9-5-4-8(11(14)16-2)6-10(9)12(15)17-3/h4-6H,1-3H3
InChIKeyATLPYEFQBJGUBP-UHFFFAOYSA-N
XLogP1.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-acetyl-4-methoxybenzoate
CID 10798398
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
ethane;4-methoxycarbonylphthalic acid
CID 143938031
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate
CID 139404513
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-acetylbenzene-1,3-dicarboxylate (CID 69333095) is dimethyl 4-acetylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-acetylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-acetylbenzene-1,3-dicarboxylate is COC(=O)c1ccc(C(C)=O)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-acetylbenzene-1,3-dicarboxylate?
The InChIKey is ATLPYEFQBJGUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(13)9-5-4-8(11(14)16-2)6-10(9)12(15)17-3/h4-6H,1-3H3.
What are the key properties of dimethyl 4-acetylbenzene-1,3-dicarboxylate?
dimethyl 4-acetylbenzene-1,3-dicarboxylate has a molecular weight of 236.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 69333095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).