2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid

C15H16O6 — CID 89488713

IUPAC2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid
SMILESCC(=O)c1cc(C(=O)O)c(C(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H16O6/c1-7(16)8-5-11(14(20)21)9(6-10(8)13(18)19)12(17)15(2,3)4/h5-6H,1-4H3,(H,18,19)(H,20,21)
InChIKeyQBHZAVFNWBQAFN-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.51
Rot. Bonds4

About 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid

2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid (PubChem CID 89488713) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid.

Molecular Properties

Compound Name2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid
PubChem CID89488713
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid
SMILESCC(=O)c1cc(C(=O)O)c(C(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H16O6/c1-7(16)8-5-11(14(20)21)9(6-10(8)13(18)19)12(17)15(2,3)4/h5-6H,1-4H3,(H,18,19)(H,20,21)
InChIKeyQBHZAVFNWBQAFN-UHFFFAOYSA-N
XLogP2.51
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
CID 70908358
2-acetyl-5-carbamoylterephthalic acid
CID 123957028
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
2-acetyl-5-chlorobenzoic acid
CID 11229391
2-acetyl-5-fluorobenzoic acid
CID 117279010
4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid
CID 71092173
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-acetamido-5-tert-butylbenzoic acid
CID 42560637
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid?
The IUPAC name of 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid (CID 89488713) is 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid.
What is the SMILES notation for 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid?
The canonical SMILES for 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid is CC(=O)c1cc(C(=O)O)c(C(=O)C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid?
The InChIKey is QBHZAVFNWBQAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-7(16)8-5-11(14(20)21)9(6-10(8)13(18)19)12(17)15(2,3)4/h5-6H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid?
2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid has a molecular weight of 292.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid is sourced from PubChem (CID 89488713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).