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

C7H13O6P — CID 129241674

IUPAC[hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate
SMILESCOP(=O)(O)OOC(=O)C(C)=C(C)C
InChIInChI=1S/C7H13O6P/c1-5(2)6(3)7(8)12-13-14(9,10)11-4/h1-4H3,(H,9,10)
InChIKeyORDJZRPBJOWQQB-UHFFFAOYSA-N
MW224.15 g/mol
LogP1.56
Rot. Bonds4

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

[hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate (PubChem CID 129241674) has the molecular formula C7H13O6P and a molecular weight of 224.15 g/mol. Its IUPAC name is [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate.

Molecular Properties

Compound Name[hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate
PubChem CID129241674
Molecular FormulaC7H13O6P
Molecular Weight224.15 g/mol
Exact Mass224.04
IUPAC Name[hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate
SMILESCOP(=O)(O)OOC(=O)C(C)=C(C)C
InChIInChI=1S/C7H13O6P/c1-5(2)6(3)7(8)12-13-14(9,10)11-4/h1-4H3,(H,9,10)
InChIKeyORDJZRPBJOWQQB-UHFFFAOYSA-N
XLogP1.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
The IUPAC name of [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate (CID 129241674) is [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate.
What is the SMILES notation for [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
The canonical SMILES for [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate is COP(=O)(O)OOC(=O)C(C)=C(C)C.
What is the InChIKey of [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
The InChIKey is ORDJZRPBJOWQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O6P/c1-5(2)6(3)7(8)12-13-14(9,10)11-4/h1-4H3,(H,9,10).
What are the key properties of [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate?
[hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate has a molecular weight of 224.15 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methoxy)phosphoryl] 2,3-dimethylbut-2-eneperoxoate is sourced from PubChem (CID 129241674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).