2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene

C9H17O4P — CID 12591884

IUPAC2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
SMILESC=C(C(OC)=C(C)C)P(=O)(OC)OC
InChIInChI=1S/C9H17O4P/c1-7(2)9(11-4)8(3)14(10,12-5)13-6/h3H2,1-2,4-6H3
InChIKeyIOBVGHOYLXIGGR-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.93
Rot. Bonds5

About 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene

2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene (PubChem CID 12591884) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
PubChem CID12591884
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
SMILESC=C(C(OC)=C(C)C)P(=O)(OC)OC
InChIInChI=1S/C9H17O4P/c1-7(2)9(11-4)8(3)14(10,12-5)13-6/h3H2,1-2,4-6H3
InChIKeyIOBVGHOYLXIGGR-UHFFFAOYSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-diene?
The IUPAC name of 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene (CID 12591884) is 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene.
What is the SMILES notation for 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The canonical SMILES for 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene is C=C(C(OC)=C(C)C)P(=O)(OC)OC.
What is the InChIKey of 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The InChIKey is IOBVGHOYLXIGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-7(2)9(11-4)8(3)14(10,12-5)13-6/h3H2,1-2,4-6H3.
What are the key properties of 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene has a molecular weight of 220.20 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene is sourced from PubChem (CID 12591884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).