2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid

C32H43NO14 — CID 91388751

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid
SMILESCCC(C)(C)C(=O)OCCOOCc1cc(C(=O)O)ccc1C(=O)O.CCC(C)(C)C(=O)OCCOOCc1ncccc1C(=O)O
InChIInChI=1S/C17H22O8.C15H21NO6/c1-4-17(2,3)16(22)23-7-8-24-25-10-12-9-11(14(18)19)5-6-13(12)15(20)21;1-4-15(2,3)14(19)20-8-9-21-22-10-12-11(13(17)18)6-5-7-16-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)(H,20,21);5-7H,4,8-10H2,1-3H3,(H,17,18)
InChIKeyBBIFSUGVUXZPQE-UHFFFAOYSA-N
MW665.69 g/mol
LogP4.72
Rot. Bonds19

About 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid

2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid (PubChem CID 91388751) has the molecular formula C32H43NO14 and a molecular weight of 665.69 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid
PubChem CID91388751
Molecular FormulaC32H43NO14
Molecular Weight665.69 g/mol
Exact Mass665.27
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid
SMILESCCC(C)(C)C(=O)OCCOOCc1cc(C(=O)O)ccc1C(=O)O.CCC(C)(C)C(=O)OCCOOCc1ncccc1C(=O)O
InChIInChI=1S/C17H22O8.C15H21NO6/c1-4-17(2,3)16(22)23-7-8-24-25-10-12-9-11(14(18)19)5-6-13(12)15(20)21;1-4-15(2,3)14(19)20-8-9-21-22-10-12-11(13(17)18)6-5-7-16-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)(H,20,21);5-7H,4,8-10H2,1-3H3,(H,17,18)
InChIKeyBBIFSUGVUXZPQE-UHFFFAOYSA-N
XLogP4.72
TPSA214.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid (CID 91388751) is 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid is CCC(C)(C)C(=O)OCCOOCc1cc(C(=O)O)ccc1C(=O)O.CCC(C)(C)C(=O)OCCOOCc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid?
The InChIKey is BBIFSUGVUXZPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8.C15H21NO6/c1-4-17(2,3)16(22)23-7-8-24-25-10-12-9-11(14(18)19)5-6-13(12)15(20)21;1-4-15(2,3)14(19)20-8-9-21-22-10-12-11(13(17)18)6-5-7-16-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)(H,20,21);5-7H,4,8-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid has a molecular weight of 665.69 g/mol, XLogP of 4.72, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid is sourced from PubChem (CID 91388751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).