1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene

C18H32O6P2 — CID 15873435

IUPAC1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene
SMILESCCOP(=O)(OCC)c1cc(C(C)(C)C)cc(P(=O)(OCC)OCC)c1
InChIInChI=1S/C18H32O6P2/c1-8-21-25(19,22-9-2)16-12-15(18(5,6)7)13-17(14-16)26(20,23-10-3)24-11-4/h12-14H,8-11H2,1-7H3
InChIKeyCUMSOMFXGFSQTD-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.77
Rot. Bonds10

About 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene

1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene (PubChem CID 15873435) has the molecular formula C18H32O6P2 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene
PubChem CID15873435
Molecular FormulaC18H32O6P2
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene
SMILESCCOP(=O)(OCC)c1cc(C(C)(C)C)cc(P(=O)(OCC)OCC)c1
InChIInChI=1S/C18H32O6P2/c1-8-21-25(19,22-9-2)16-12-15(18(5,6)7)13-17(14-16)26(20,23-10-3)24-11-4/h12-14H,8-11H2,1-7H3
InChIKeyCUMSOMFXGFSQTD-UHFFFAOYSA-N
XLogP4.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.77
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-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene?
The IUPAC name of 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene (CID 15873435) is 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene.
What is the SMILES notation for 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene?
The canonical SMILES for 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene is CCOP(=O)(OCC)c1cc(C(C)(C)C)cc(P(=O)(OCC)OCC)c1.
What is the InChIKey of 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene?
The InChIKey is CUMSOMFXGFSQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6P2/c1-8-21-25(19,22-9-2)16-12-15(18(5,6)7)13-17(14-16)26(20,23-10-3)24-11-4/h12-14H,8-11H2,1-7H3.
What are the key properties of 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene?
1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene has a molecular weight of 406.40 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene is sourced from PubChem (CID 15873435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).