5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane

C23H39O3P — CID 21136348

IUPAC5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane
SMILESCCCCC1(CC)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC1
InChIInChI=1S/C23H39O3P/c1-9-11-14-23(10-2)16-24-27(25-17-23)26-20-13-12-18(21(3,4)5)15-19(20)22(6,7)8/h12-13,15H,9-11,14,16-17H2,1-8H3
InChIKeyQVMYIRZGAVKTMG-UHFFFAOYSA-N
MW394.54 g/mol
LogP7.52
Rot. Bonds6

About 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane

5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane (PubChem CID 21136348) has the molecular formula C23H39O3P and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane
PubChem CID21136348
Molecular FormulaC23H39O3P
Molecular Weight394.54 g/mol
Exact Mass394.26
IUPAC Name5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane
SMILESCCCCC1(CC)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC1
InChIInChI=1S/C23H39O3P/c1-9-11-14-23(10-2)16-24-27(25-17-23)26-20-13-12-18(21(3,4)5)15-19(20)22(6,7)8/h12-13,15H,9-11,14,16-17H2,1-8H3
InChIKeyQVMYIRZGAVKTMG-UHFFFAOYSA-N
XLogP7.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane?
The IUPAC name of 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane (CID 21136348) is 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane.
What is the SMILES notation for 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane?
The canonical SMILES for 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane is CCCCC1(CC)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC1.
What is the InChIKey of 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane?
The InChIKey is QVMYIRZGAVKTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39O3P/c1-9-11-14-23(10-2)16-24-27(25-17-23)26-20-13-12-18(21(3,4)5)15-19(20)22(6,7)8/h12-13,15H,9-11,14,16-17H2,1-8H3.
What are the key properties of 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane?
5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane has a molecular weight of 394.54 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2,4-ditert-butylphenoxy)-5-ethyl-1,3,2-dioxaphosphinane is sourced from PubChem (CID 21136348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).