2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one

C9H15O5P — CID 134893370

IUPAC2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one
SMILESCOC(C(=C=O)P(=O)(OC)OC)=C(C)C
InChIInChI=1S/C9H15O5P/c1-7(2)9(12-3)8(6-10)15(11,13-4)14-5/h1-5H3
InChIKeyXLXAXGGTBVJWIM-UHFFFAOYSA-N
MW234.19 g/mol
LogP2.13
Rot. Bonds5

About 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one

2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one (PubChem CID 134893370) has the molecular formula C9H15O5P and a molecular weight of 234.19 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one
PubChem CID134893370
Molecular FormulaC9H15O5P
Molecular Weight234.19 g/mol
Exact Mass234.07
IUPAC Name2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one
SMILESCOC(C(=C=O)P(=O)(OC)OC)=C(C)C
InChIInChI=1S/C9H15O5P/c1-7(2)9(12-3)8(6-10)15(11,13-4)14-5/h1-5H3
InChIKeyXLXAXGGTBVJWIM-UHFFFAOYSA-N
XLogP2.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one?
The IUPAC name of 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one (CID 134893370) is 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one.
What is the SMILES notation for 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one?
The canonical SMILES for 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one is COC(C(=C=O)P(=O)(OC)OC)=C(C)C.
What is the InChIKey of 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one?
The InChIKey is XLXAXGGTBVJWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O5P/c1-7(2)9(12-3)8(6-10)15(11,13-4)14-5/h1-5H3.
What are the key properties of 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one?
2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one has a molecular weight of 234.19 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one is sourced from PubChem (CID 134893370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).