1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene

C11H20O6P2 — CID 15496483

IUPAC1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
SMILESCOP(=O)(OC)C1=C(P(=O)(OC)OC)CC(C)=CC1
InChIInChI=1S/C11H20O6P2/c1-9-6-7-10(18(12,14-2)15-3)11(8-9)19(13,16-4)17-5/h6H,7-8H2,1-5H3
InChIKeyDBFPGKQJDYGWJT-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.91
Rot. Bonds6

About 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene

1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene (PubChem CID 15496483) has the molecular formula C11H20O6P2 and a molecular weight of 310.22 g/mol. Its IUPAC name is 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
PubChem CID15496483
Molecular FormulaC11H20O6P2
Molecular Weight310.22 g/mol
Exact Mass310.07
IUPAC Name1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
SMILESCOP(=O)(OC)C1=C(P(=O)(OC)OC)CC(C)=CC1
InChIInChI=1S/C11H20O6P2/c1-9-6-7-10(18(12,14-2)15-3)11(8-9)19(13,16-4)17-5/h6H,7-8H2,1-5H3
InChIKeyDBFPGKQJDYGWJT-UHFFFAOYSA-N
XLogP3.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.91
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

(2,8-Dimethyl-5-phosphononona-2,7-dien-5-yl)phosphonic acid
CID 44452371
Dimethyl farnesylphosphonate
CID 85101259
Phosphono 3,7,11-trimethyldodeca-1,2,6,10-tetraenyl hydrogen phosphate
CID 123491980
(2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene
CID 10041343
Tetramethyl (4,5-dimethylcyclohexa-1,4-diene-1,2-diyl)bisphosphonate
CID 15496481
1-[Bis(diethoxyphosphoryl)methyl]cyclohexene
CID 85686325
Tetramethyl (3-methylcyclohexa-1,4-diene-1,2-diyl)bisphosphonate
CID 129766176
Tetramethyl (cyclohexa-1,4-diene-1,2-diyl)bis-phosphonate
CID 129768063
2-Dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one
CID 134874733
4,4-Bis(diethoxyphosphoryl)-1-methylcyclohexene
CID 11100686
(6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene
CID 11606513
(6E,10E)-13-[dimethoxyphosphorylmethyl(methoxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
CID 14167111

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
The IUPAC name of 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene (CID 15496483) is 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
The canonical SMILES for 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene is COP(=O)(OC)C1=C(P(=O)(OC)OC)CC(C)=CC1.
What is the InChIKey of 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
The InChIKey is DBFPGKQJDYGWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6P2/c1-9-6-7-10(18(12,14-2)15-3)11(8-9)19(13,16-4)17-5/h6H,7-8H2,1-5H3.
What are the key properties of 1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
1,2-bis(dimethoxyphosphoryl)-4-methylcyclohexa-1,4-diene has a molecular weight of 310.22 g/mol, XLogP of 3.91, 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-methylcyclohexa-1,4-diene is sourced from PubChem (CID 15496483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).