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

C15H28O6P2 — CID 24881845

IUPAC1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
SMILESCCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)CC(C)=CC1
InChIInChI=1S/C15H28O6P2/c1-6-18-22(16,19-7-2)14-11-10-13(5)12-15(14)23(17,20-8-3)21-9-4/h10H,6-9,11-12H2,1-5H3
InChIKeyAAJATTICEBXORE-UHFFFAOYSA-N
MW366.33 g/mol
LogP5.47
Rot. Bonds10

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

1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene (PubChem CID 24881845) has the molecular formula C15H28O6P2 and a molecular weight of 366.33 g/mol. Its IUPAC name is 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
PubChem CID24881845
Molecular FormulaC15H28O6P2
Molecular Weight366.33 g/mol
Exact Mass366.14
IUPAC Name1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
SMILESCCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)CC(C)=CC1
InChIInChI=1S/C15H28O6P2/c1-6-18-22(16,19-7-2)14-11-10-13(5)12-15(14)23(17,20-8-3)21-9-4/h10H,6-9,11-12H2,1-5H3
InChIKeyAAJATTICEBXORE-UHFFFAOYSA-N
XLogP5.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 55.47
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

Farnesyl pyrophosphate
CID 445713
Geranyl Diphosphate
CID 445995
2-cis,6-trans-Farnesyl diphosphate
CID 445683
2-Trans,6-cis-farnesyl diphosphate
CID 10970974
2-Trans,6-trans-farnesyl diphosphate(3-)
CID 15983959
P-(3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl) trihydrogen (diphosphate)
CID 706
Geranyl diphosphate(3-)
CID 19379894
2-cis,6-cis-Farnesyl diphosphate
CID 11132720
(2E,6E)-Farnesyl phosphate
CID 46926298
2-cis,6-trans-Farnesyl diphosphate(3-)
CID 25245621
Neryl diphosphate(3-)
CID 25245689
(2Z,6Z)-farnesyl diphosphate
CID 45479402

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
The IUPAC name of 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene (CID 24881845) is 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
The canonical SMILES for 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene is CCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)CC(C)=CC1.
What is the InChIKey of 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
The InChIKey is AAJATTICEBXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6P2/c1-6-18-22(16,19-7-2)14-11-10-13(5)12-15(14)23(17,20-8-3)21-9-4/h10H,6-9,11-12H2,1-5H3.
What are the key properties of 1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene?
1,2-bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene has a molecular weight of 366.33 g/mol, XLogP of 5.47, 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-methylcyclohexa-1,4-diene is sourced from PubChem (CID 24881845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).