1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene

C24H42O6P2 — CID 89365375

IUPAC1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene
SMILESCCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C24H42O6P2/c1-11-27-31(25,28-12-2)22(32(26,29-13-3)30-14-4)17-19-15-20(23(5,6)7)18-21(16-19)24(8,9)10/h15-18H,11-14H2,1-10H3
InChIKeyXVMWELNRLBAKPF-UHFFFAOYSA-N
MW488.54 g/mol
LogP8.11
Rot. Bonds11

About 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene

1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene (PubChem CID 89365375) has the molecular formula C24H42O6P2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene.

Molecular Properties

Compound Name1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene
PubChem CID89365375
Molecular FormulaC24H42O6P2
Molecular Weight488.54 g/mol
Exact Mass488.25
IUPAC Name1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene
SMILESCCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C24H42O6P2/c1-11-27-31(25,28-12-2)22(32(26,29-13-3)30-14-4)17-19-15-20(23(5,6)7)18-21(16-19)24(8,9)10/h15-18H,11-14H2,1-10H3
InChIKeyXVMWELNRLBAKPF-UHFFFAOYSA-N
XLogP8.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene?
The IUPAC name of 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene (CID 89365375) is 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene.
What is the SMILES notation for 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene?
The canonical SMILES for 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene is CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene?
The InChIKey is XVMWELNRLBAKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6P2/c1-11-27-31(25,28-12-2)22(32(26,29-13-3)30-14-4)17-19-15-20(23(5,6)7)18-21(16-19)24(8,9)10/h15-18H,11-14H2,1-10H3.
What are the key properties of 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene?
1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene has a molecular weight of 488.54 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(diethoxyphosphoryl)ethenyl]-3,5-ditert-butylbenzene is sourced from PubChem (CID 89365375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).