2-tert-butyl-3-pentylperoxybut-2-enedioic acid

C13H22O6 — CID 173144601

IUPAC2-tert-butyl-3-pentylperoxybut-2-enedioic acid
SMILESCCCCCOOC(C(=O)O)=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22O6/c1-5-6-7-8-18-19-10(12(16)17)9(11(14)15)13(2,3)4/h5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIDOAVODVRINJPI-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.59
Rot. Bonds8

About 2-tert-butyl-3-pentylperoxybut-2-enedioic acid

2-tert-butyl-3-pentylperoxybut-2-enedioic acid (PubChem CID 173144601) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-tert-butyl-3-pentylperoxybut-2-enedioic acid.

Molecular Properties

Compound Name2-tert-butyl-3-pentylperoxybut-2-enedioic acid
PubChem CID173144601
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2-tert-butyl-3-pentylperoxybut-2-enedioic acid
SMILESCCCCCOOC(C(=O)O)=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22O6/c1-5-6-7-8-18-19-10(12(16)17)9(11(14)15)13(2,3)4/h5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIDOAVODVRINJPI-UHFFFAOYSA-N
XLogP2.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-nonylperoxy-2-oxoacetic acid
CID 175494267
octadecoxy carbonochloridate
CID 155797318
2-pentoxyethyl 2,2-dimethylpropaneperoxoate
CID 87707832
heptadecyl carbamoperoxoate
CID 90932133
hexyl propaneperoxoate
CID 21270826
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate
CID 88614029
pentyl 2,2-dimethylbutanoate
CID 59940538
octadecyl octadecaneperoxoate
CID 139705570
octoxyperoxy hydrogen carbonate
CID 23448449
tridecyl 2,2-dimethylbutanoate
CID 59651442
2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
CID 150843708

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-pentylperoxybut-2-enedioic acid?
The IUPAC name of 2-tert-butyl-3-pentylperoxybut-2-enedioic acid (CID 173144601) is 2-tert-butyl-3-pentylperoxybut-2-enedioic acid.
What is the SMILES notation for 2-tert-butyl-3-pentylperoxybut-2-enedioic acid?
The canonical SMILES for 2-tert-butyl-3-pentylperoxybut-2-enedioic acid is CCCCCOOC(C(=O)O)=C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-pentylperoxybut-2-enedioic acid?
The InChIKey is IDOAVODVRINJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-5-6-7-8-18-19-10(12(16)17)9(11(14)15)13(2,3)4/h5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-tert-butyl-3-pentylperoxybut-2-enedioic acid?
2-tert-butyl-3-pentylperoxybut-2-enedioic acid has a molecular weight of 274.31 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-pentylperoxybut-2-enedioic acid is sourced from PubChem (CID 173144601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).