3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride

C9H10ClO6P — CID 141287965

IUPAC3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride
SMILESCl.O=C=CCOP(=O)(CC=C=O)OCC=C=O
InChIInChI=1S/C9H9O6P.ClH/c10-4-1-7-14-16(13,9-3-6-12)15-8-2-5-11;/h1-3H,7-9H2;1H
InChIKeyFKBNFIZKPQNQNU-UHFFFAOYSA-N
MW280.60 g/mol
LogP0.80
Rot. Bonds8

About 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride

3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride (PubChem CID 141287965) has the molecular formula C9H10ClO6P and a molecular weight of 280.60 g/mol. Its IUPAC name is 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride
PubChem CID141287965
Molecular FormulaC9H10ClO6P
Molecular Weight280.60 g/mol
Exact Mass279.99
IUPAC Name3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride
SMILESCl.O=C=CCOP(=O)(CC=C=O)OCC=C=O
InChIInChI=1S/C9H9O6P.ClH/c10-4-1-7-14-16(13,9-3-6-12)15-8-2-5-11;/h1-3H,7-9H2;1H
InChIKeyFKBNFIZKPQNQNU-UHFFFAOYSA-N
XLogP0.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.60
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride 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 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride?
The IUPAC name of 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride (CID 141287965) is 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride.
What is the SMILES notation for 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride?
The canonical SMILES for 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride is Cl.O=C=CCOP(=O)(CC=C=O)OCC=C=O.
What is the InChIKey of 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride?
The InChIKey is FKBNFIZKPQNQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O6P.ClH/c10-4-1-7-14-16(13,9-3-6-12)15-8-2-5-11;/h1-3H,7-9H2;1H.
What are the key properties of 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride?
3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride has a molecular weight of 280.60 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxoprop-2-enoxy(3-oxoprop-2-enyl)phosphoryl]oxyprop-1-en-1-one;hydrochloride is sourced from PubChem (CID 141287965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).