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

C16H30O6P2 — CID 87766783

IUPAC1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene
SMILESCCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)CC(C)=C(C)C1
InChIInChI=1S/C16H30O6P2/c1-7-19-23(17,20-8-2)15-11-13(5)14(6)12-16(15)24(18,21-9-3)22-10-4/h7-12H2,1-6H3
InChIKeyVIAJSIKJNQIMHO-UHFFFAOYSA-N
MW380.36 g/mol
LogP5.86
Rot. Bonds10

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

1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene (PubChem CID 87766783) has the molecular formula C16H30O6P2 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene
PubChem CID87766783
Molecular FormulaC16H30O6P2
Molecular Weight380.36 g/mol
Exact Mass380.15
IUPAC Name1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene
SMILESCCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)CC(C)=C(C)C1
InChIInChI=1S/C16H30O6P2/c1-7-19-23(17,20-8-2)15-11-13(5)14(6)12-16(15)24(18,21-9-3)22-10-4/h7-12H2,1-6H3
InChIKeyVIAJSIKJNQIMHO-UHFFFAOYSA-N
XLogP5.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 55.86
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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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
The IUPAC name of 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene (CID 87766783) is 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene is CCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)CC(C)=C(C)C1.
What is the InChIKey of 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
The InChIKey is VIAJSIKJNQIMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6P2/c1-7-19-23(17,20-8-2)15-11-13(5)14(6)12-16(15)24(18,21-9-3)22-10-4/h7-12H2,1-6H3.
What are the key properties of 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene?
1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene has a molecular weight of 380.36 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(diethoxyphosphoryl)-4,5-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 87766783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).