5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane

C27H47O3P — CID 10961369

IUPAC5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane
SMILESCCCCC1(CC)COP(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)OC1
InChIInChI=1S/C27H47O3P/c1-12-14-15-27(13-2)18-28-31(29-19-27)30-23-21(25(6,7)8)16-20(24(3,4)5)17-22(23)26(9,10)11/h16-17H,12-15,18-19H2,1-11H3
InChIKeyHVDJXXVDNDLBQY-UHFFFAOYSA-N
MW450.64 g/mol
LogP8.82
Rot. Bonds6

About 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane

5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane (PubChem CID 10961369) has the molecular formula C27H47O3P and a molecular weight of 450.64 g/mol. Its IUPAC name is 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane
PubChem CID10961369
Molecular FormulaC27H47O3P
Molecular Weight450.64 g/mol
Exact Mass450.33
IUPAC Name5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane
SMILESCCCCC1(CC)COP(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)OC1
InChIInChI=1S/C27H47O3P/c1-12-14-15-27(13-2)18-28-31(29-19-27)30-23-21(25(6,7)8)16-20(24(3,4)5)17-22(23)26(9,10)11/h16-17H,12-15,18-19H2,1-11H3
InChIKeyHVDJXXVDNDLBQY-UHFFFAOYSA-N
XLogP8.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 58.82
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-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane?
The IUPAC name of 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane (CID 10961369) is 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane.
What is the SMILES notation for 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane?
The canonical SMILES for 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane is CCCCC1(CC)COP(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)OC1.
What is the InChIKey of 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane?
The InChIKey is HVDJXXVDNDLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47O3P/c1-12-14-15-27(13-2)18-28-31(29-19-27)30-23-21(25(6,7)8)16-20(24(3,4)5)17-22(23)26(9,10)11/h16-17H,12-15,18-19H2,1-11H3.
What are the key properties of 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane?
5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane has a molecular weight of 450.64 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane is sourced from PubChem (CID 10961369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).