(E)-2-tert-butylperoxybut-2-enedioate

C8H10O6-2 — CID 22494407

IUPAC(E)-2-tert-butylperoxybut-2-enedioate
SMILESCC(C)(C)OO/C(=C/C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O6/c1-8(2,3)14-13-5(7(11)12)4-6(9)10/h4H,1-3H3,(H,9,10)(H,11,12)/p-2/b5-4+
InChIKeyQIKMZGMPFDXDQI-SNAWJCMRSA-L
MW202.16 g/mol
LogP-1.88
Rot. Bonds4

About (E)-2-tert-butylperoxybut-2-enedioate

(E)-2-tert-butylperoxybut-2-enedioate (PubChem CID 22494407) has the molecular formula C8H10O6-2 and a molecular weight of 202.16 g/mol. Its IUPAC name is (E)-2-tert-butylperoxybut-2-enedioate.

Molecular Properties

Compound Name(E)-2-tert-butylperoxybut-2-enedioate
PubChem CID22494407
Molecular FormulaC8H10O6-2
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(E)-2-tert-butylperoxybut-2-enedioate
SMILESCC(C)(C)OO/C(=C/C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O6/c1-8(2,3)14-13-5(7(11)12)4-6(9)10/h4H,1-3H3,(H,9,10)(H,11,12)/p-2/b5-4+
InChIKeyQIKMZGMPFDXDQI-SNAWJCMRSA-L
XLogP-1.88
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

ditert-butyl 2-methylpropanediperoxoate
CID 101280540
ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
tert-butyl 2-methylpropaneperoxoate
CID 160633746
tert-butyl N-aminocarbamoperoxoate
CID 87183092
3-tert-butylperoxy-2-oxopropanoate
CID 19431105
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
tert-butyl ethaneperoxoate;hexane
CID 175444597
1-O-tert-butyl 4-O-hydroxy but-2-enediperoxoate
CID 123621614
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181

Frequently Asked Questions

What is the IUPAC name of (E)-2-tert-butylperoxybut-2-enedioate?
The IUPAC name of (E)-2-tert-butylperoxybut-2-enedioate (CID 22494407) is (E)-2-tert-butylperoxybut-2-enedioate.
What is the SMILES notation for (E)-2-tert-butylperoxybut-2-enedioate?
The canonical SMILES for (E)-2-tert-butylperoxybut-2-enedioate is CC(C)(C)OO/C(=C/C(=O)[O-])C(=O)[O-].
What is the InChIKey of (E)-2-tert-butylperoxybut-2-enedioate?
The InChIKey is QIKMZGMPFDXDQI-SNAWJCMRSA-L. The full InChI is InChI=1S/C8H12O6/c1-8(2,3)14-13-5(7(11)12)4-6(9)10/h4H,1-3H3,(H,9,10)(H,11,12)/p-2/b5-4+.
What are the key properties of (E)-2-tert-butylperoxybut-2-enedioate?
(E)-2-tert-butylperoxybut-2-enedioate has a molecular weight of 202.16 g/mol, XLogP of -1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-tert-butylperoxybut-2-enedioate is sourced from PubChem (CID 22494407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).