2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide

C18H29O3P — CID 102511213

IUPAC2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCC(c1ccc(C(C)(C)C)cc1)P1(=O)OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H29O3P/c1-13(14-9-11-15(12-10-14)16(2,3)4)22(19)20-17(5,6)18(7,8)21-22/h9-13H,1-8H3
InChIKeyJQKIBMSZDFUVIQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP5.84
Rot. Bonds2

About 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide

2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 102511213) has the molecular formula C18H29O3P and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID102511213
Molecular FormulaC18H29O3P
Molecular Weight324.40 g/mol
Exact Mass324.19
IUPAC Name2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCC(c1ccc(C(C)(C)C)cc1)P1(=O)OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H29O3P/c1-13(14-9-11-15(12-10-14)16(2,3)4)22(19)20-17(5,6)18(7,8)21-22/h9-13H,1-8H3
InChIKeyJQKIBMSZDFUVIQ-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.40
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
CID 23546493
2,2-bis(4-tert-butylphenyl)acetaldehyde
CID 19958795
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
(E)-4-(4-tert-butylphenyl)-1-phenylpent-1-en-3-one
CID 168866542
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
(2R,5R)-5-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-methyl-2-phenyloxolane
CID 101398623
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
CID 58671895
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione
CID 11838820
magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
CID 174967969
1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide (CID 102511213) is 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide is CC(c1ccc(C(C)(C)C)cc1)P1(=O)OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is JQKIBMSZDFUVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O3P/c1-13(14-9-11-15(12-10-14)16(2,3)4)22(19)20-17(5,6)18(7,8)21-22/h9-13H,1-8H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide?
2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 324.40 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 102511213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).