bis(2-methylpropanoyl) benzene-1,3-dicarboxylate

C16H18O6 — CID 57078360

IUPACbis(2-methylpropanoyl) benzene-1,3-dicarboxylate
SMILESCC(C)C(=O)OC(=O)c1cccc(C(=O)OC(=O)C(C)C)c1
InChIInChI=1S/C16H18O6/c1-9(2)13(17)21-15(19)11-6-5-7-12(8-11)16(20)22-14(18)10(3)4/h5-10H,1-4H3
InChIKeyCNWSKRGMUPQRJX-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.37
Rot. Bonds4

About bis(2-methylpropanoyl) benzene-1,3-dicarboxylate

bis(2-methylpropanoyl) benzene-1,3-dicarboxylate (PubChem CID 57078360) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is bis(2-methylpropanoyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropanoyl) benzene-1,3-dicarboxylate
PubChem CID57078360
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namebis(2-methylpropanoyl) benzene-1,3-dicarboxylate
SMILESCC(C)C(=O)OC(=O)c1cccc(C(=O)OC(=O)C(C)C)c1
InChIInChI=1S/C16H18O6/c1-9(2)13(17)21-15(19)11-6-5-7-12(8-11)16(20)22-14(18)10(3)4/h5-10H,1-4H3
InChIKeyCNWSKRGMUPQRJX-UHFFFAOYSA-N
XLogP2.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate
CID 141266560
3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
CID 174611805
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[2-(1-amino-6-oxo-2-pyridinyl)propanoyloxycarbonyl]benzoic acid
CID 174396720
CID 70265363
CID 70265363
CID 159558349
CID 159558349
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanoyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropanoyl) benzene-1,3-dicarboxylate (CID 57078360) is bis(2-methylpropanoyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropanoyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropanoyl) benzene-1,3-dicarboxylate is CC(C)C(=O)OC(=O)c1cccc(C(=O)OC(=O)C(C)C)c1.
What is the InChIKey of bis(2-methylpropanoyl) benzene-1,3-dicarboxylate?
The InChIKey is CNWSKRGMUPQRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-9(2)13(17)21-15(19)11-6-5-7-12(8-11)16(20)22-14(18)10(3)4/h5-10H,1-4H3.
What are the key properties of bis(2-methylpropanoyl) benzene-1,3-dicarboxylate?
bis(2-methylpropanoyl) benzene-1,3-dicarboxylate has a molecular weight of 306.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanoyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 57078360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).