2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid

C16H18O6 — CID 70908358

IUPAC2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
SMILESCCC(=O)c1cc(C(=O)O)c(C(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H18O6/c1-5-12(17)8-6-11(15(21)22)9(7-10(8)14(19)20)13(18)16(2,3)4/h6-7H,5H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQCJKPZRKOIKREB-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.90
Rot. Bonds5

About 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid

2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid (PubChem CID 70908358) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
PubChem CID70908358
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
SMILESCCC(=O)c1cc(C(=O)O)c(C(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H18O6/c1-5-12(17)8-6-11(15(21)22)9(7-10(8)14(19)20)13(18)16(2,3)4/h6-7H,5H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQCJKPZRKOIKREB-UHFFFAOYSA-N
XLogP2.90
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid
CID 89488713
4-methylsulfanyl-2-propanoylbenzoic acid
CID 134649977
1-[2-hydroxy-5-[2-(4-hydroxy-3-propanoylphenyl)propan-2-yl]phenyl]propan-1-one
CID 134105467
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
4-bromo-3-propanoylbenzoic acid
CID 118834236
2-(2-propanoylphenyl)benzoic acid
CID 15194783
4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid
CID 71092173
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
2-amino-4-propanoylbenzoic acid
CID 119001727
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid (CID 70908358) is 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid is CCC(=O)c1cc(C(=O)O)c(C(=O)C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid?
The InChIKey is QCJKPZRKOIKREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-5-12(17)8-6-11(15(21)22)9(7-10(8)14(19)20)13(18)16(2,3)4/h6-7H,5H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid?
2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid has a molecular weight of 306.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid is sourced from PubChem (CID 70908358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).