2-[hydroperoxy(methoxy)phosphoryl]propanal

C4H9O5P — CID 175986894

IUPAC2-[hydroperoxy(methoxy)phosphoryl]propanal
SMILESCOP(=O)(OO)C(C)C=O
InChIInChI=1S/C4H9O5P/c1-4(3-5)10(7,8-2)9-6/h3-4,6H,1-2H3
InChIKeyJOOPMNDQECOHND-UHFFFAOYSA-N
MW168.08 g/mol
LogP0.90
Rot. Bonds4

About 2-[hydroperoxy(methoxy)phosphoryl]propanal

2-[hydroperoxy(methoxy)phosphoryl]propanal (PubChem CID 175986894) has the molecular formula C4H9O5P and a molecular weight of 168.08 g/mol. Its IUPAC name is 2-[hydroperoxy(methoxy)phosphoryl]propanal.

Molecular Properties

Compound Name2-[hydroperoxy(methoxy)phosphoryl]propanal
PubChem CID175986894
Molecular FormulaC4H9O5P
Molecular Weight168.08 g/mol
Exact Mass168.02
IUPAC Name2-[hydroperoxy(methoxy)phosphoryl]propanal
SMILESCOP(=O)(OO)C(C)C=O
InChIInChI=1S/C4H9O5P/c1-4(3-5)10(7,8-2)9-6/h3-4,6H,1-2H3
InChIKeyJOOPMNDQECOHND-UHFFFAOYSA-N
XLogP0.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[hydroperoxy(methoxy)phosphoryl]propanal 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 2-[hydroperoxy(methoxy)phosphoryl]propanal?
The IUPAC name of 2-[hydroperoxy(methoxy)phosphoryl]propanal (CID 175986894) is 2-[hydroperoxy(methoxy)phosphoryl]propanal.
What is the SMILES notation for 2-[hydroperoxy(methoxy)phosphoryl]propanal?
The canonical SMILES for 2-[hydroperoxy(methoxy)phosphoryl]propanal is COP(=O)(OO)C(C)C=O.
What is the InChIKey of 2-[hydroperoxy(methoxy)phosphoryl]propanal?
The InChIKey is JOOPMNDQECOHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P/c1-4(3-5)10(7,8-2)9-6/h3-4,6H,1-2H3.
What are the key properties of 2-[hydroperoxy(methoxy)phosphoryl]propanal?
2-[hydroperoxy(methoxy)phosphoryl]propanal has a molecular weight of 168.08 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroperoxy(methoxy)phosphoryl]propanal is sourced from PubChem (CID 175986894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).