[2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate

C13H21O8P — CID 140791716

IUPAC[2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate
SMILESCOP(=O)(OOC(=O)C(C)=C(C)C)OOC(=O)C(C)=C(C)C
InChIInChI=1S/C13H21O8P/c1-8(2)10(5)12(14)18-20-22(16,17-7)21-19-13(15)11(6)9(3)4/h1-7H3
InChIKeyPRXDIKDOGZFEEO-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.40
Rot. Bonds7

About [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate

[2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate (PubChem CID 140791716) has the molecular formula C13H21O8P and a molecular weight of 336.28 g/mol. Its IUPAC name is [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate.

Molecular Properties

Compound Name[2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate
PubChem CID140791716
Molecular FormulaC13H21O8P
Molecular Weight336.28 g/mol
Exact Mass336.10
IUPAC Name[2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate
SMILESCOP(=O)(OOC(=O)C(C)=C(C)C)OOC(=O)C(C)=C(C)C
InChIInChI=1S/C13H21O8P/c1-8(2)10(5)12(14)18-20-22(16,17-7)21-19-13(15)11(6)9(3)4/h1-7H3
InChIKeyPRXDIKDOGZFEEO-UHFFFAOYSA-N
XLogP3.40
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
The IUPAC name of [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate (CID 140791716) is [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate.
What is the SMILES notation for [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
The canonical SMILES for [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate is COP(=O)(OOC(=O)C(C)=C(C)C)OOC(=O)C(C)=C(C)C.
What is the InChIKey of [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
The InChIKey is PRXDIKDOGZFEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O8P/c1-8(2)10(5)12(14)18-20-22(16,17-7)21-19-13(15)11(6)9(3)4/h1-7H3.
What are the key properties of [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
[2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate has a molecular weight of 336.28 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethylbut-2-enoylperoxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate is sourced from PubChem (CID 140791716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).