1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide

C12H21O2P — CID 54449693

IUPAC1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide
SMILESCCCCC(CC)COP1(=O)C=CC=C1
InChIInChI=1S/C12H21O2P/c1-3-5-8-12(4-2)11-14-15(13)9-6-7-10-15/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyWUBHKPQMLYTQFG-UHFFFAOYSA-N
MW228.27 g/mol
LogP4.54
Rot. Bonds7

About 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide

1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide (PubChem CID 54449693) has the molecular formula C12H21O2P and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide
PubChem CID54449693
Molecular FormulaC12H21O2P
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Name1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide
SMILESCCCCC(CC)COP1(=O)C=CC=C1
InChIInChI=1S/C12H21O2P/c1-3-5-8-12(4-2)11-14-15(13)9-6-7-10-15/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyWUBHKPQMLYTQFG-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-ethylhexoxy)-1λ5-phosphole 1-oxide?
The IUPAC name of 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide (CID 54449693) is 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide.
What is the SMILES notation for 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide?
The canonical SMILES for 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide is CCCCC(CC)COP1(=O)C=CC=C1.
What is the InChIKey of 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide?
The InChIKey is WUBHKPQMLYTQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O2P/c1-3-5-8-12(4-2)11-14-15(13)9-6-7-10-15/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide?
1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide has a molecular weight of 228.27 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-1λ5-phosphole 1-oxide is sourced from PubChem (CID 54449693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).