1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide

C12H17O3P — CID 90467222

IUPAC1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide
SMILESCCOP1(=O)OC(C)(C)c2cc(C)ccc21
InChIInChI=1S/C12H17O3P/c1-5-14-16(13)11-7-6-9(2)8-10(11)12(3,4)15-16/h6-8H,5H2,1-4H3
InChIKeyALABFBQOGNQVIW-UHFFFAOYSA-N
MW240.24 g/mol
LogP3.12
Rot. Bonds2

About 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide

1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide (PubChem CID 90467222) has the molecular formula C12H17O3P and a molecular weight of 240.24 g/mol. Its IUPAC name is 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide.

Molecular Properties

Compound Name1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide
PubChem CID90467222
Molecular FormulaC12H17O3P
Molecular Weight240.24 g/mol
Exact Mass240.09
IUPAC Name1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide
SMILESCCOP1(=O)OC(C)(C)c2cc(C)ccc21
InChIInChI=1S/C12H17O3P/c1-5-14-16(13)11-7-6-9(2)8-10(11)12(3,4)15-16/h6-8H,5H2,1-4H3
InChIKeyALABFBQOGNQVIW-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 53.12
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 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide?
The IUPAC name of 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide (CID 90467222) is 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide.
What is the SMILES notation for 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide?
The canonical SMILES for 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide is CCOP1(=O)OC(C)(C)c2cc(C)ccc21.
What is the InChIKey of 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide?
The InChIKey is ALABFBQOGNQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O3P/c1-5-14-16(13)11-7-6-9(2)8-10(11)12(3,4)15-16/h6-8H,5H2,1-4H3.
What are the key properties of 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide?
1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide has a molecular weight of 240.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3,3,5-trimethyl-2,1λ5-benzoxaphosphole 1-oxide is sourced from PubChem (CID 90467222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).