1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene

C12H22O6P2 — CID 15496481

IUPAC1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene
SMILESCOP(=O)(OC)C1=C(P(=O)(OC)OC)CC(C)=C(C)C1
InChIInChI=1S/C12H22O6P2/c1-9-7-11(19(13,15-3)16-4)12(8-10(9)2)20(14,17-5)18-6/h7-8H2,1-6H3
InChIKeyAIYFUQHWAVEABH-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.30
Rot. Bonds6

About 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene

1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene (PubChem CID 15496481) has the molecular formula C12H22O6P2 and a molecular weight of 324.25 g/mol. Its IUPAC name is 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene
PubChem CID15496481
Molecular FormulaC12H22O6P2
Molecular Weight324.25 g/mol
Exact Mass324.09
IUPAC Name1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene
SMILESCOP(=O)(OC)C1=C(P(=O)(OC)OC)CC(C)=C(C)C1
InChIInChI=1S/C12H22O6P2/c1-9-7-11(19(13,15-3)16-4)12(8-10(9)2)20(14,17-5)18-6/h7-8H2,1-6H3
InChIKeyAIYFUQHWAVEABH-UHFFFAOYSA-N
XLogP4.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tetramethyl (4-methylcyclohexa-1,4-diene-1,2-diyl)bisphosphonate
CID 15496483
1,2-Bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene
CID 87766783
9,9-Bis(dimethoxyphosphoryl)-2,6-dimethylnona-2,6-diene
CID 91194045
1,2-Bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
CID 24881845

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
The IUPAC name of 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene (CID 15496481) is 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene is COP(=O)(OC)C1=C(P(=O)(OC)OC)CC(C)=C(C)C1.
What is the InChIKey of 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
The InChIKey is AIYFUQHWAVEABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6P2/c1-9-7-11(19(13,15-3)16-4)12(8-10(9)2)20(14,17-5)18-6/h7-8H2,1-6H3.
What are the key properties of 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene has a molecular weight of 324.25 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(dimethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 15496481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).