ethoxy-hex-2-en-5-ynoxy-oxophosphanium

C8H12O3P+ — CID 146217473

IUPACethoxy-hex-2-en-5-ynoxy-oxophosphanium
SMILESC#CCC=CCO[P+](=O)OCC
InChIInChI=1S/C8H12O3P/c1-3-5-6-7-8-11-12(9)10-4-2/h1,6-7H,4-5,8H2,2H3/q+1
InChIKeyYPDTYJIAPKFCCJ-UHFFFAOYSA-N
MW187.16 g/mol
LogP2.28
Rot. Bonds6

About ethoxy-hex-2-en-5-ynoxy-oxophosphanium

ethoxy-hex-2-en-5-ynoxy-oxophosphanium (PubChem CID 146217473) has the molecular formula C8H12O3P+ and a molecular weight of 187.16 g/mol. Its IUPAC name is ethoxy-hex-2-en-5-ynoxy-oxophosphanium.

Molecular Properties

Compound Nameethoxy-hex-2-en-5-ynoxy-oxophosphanium
PubChem CID146217473
Molecular FormulaC8H12O3P+
Molecular Weight187.16 g/mol
Exact Mass187.05
IUPAC Nameethoxy-hex-2-en-5-ynoxy-oxophosphanium
SMILESC#CCC=CCO[P+](=O)OCC
InChIInChI=1S/C8H12O3P/c1-3-5-6-7-8-11-12(9)10-4-2/h1,6-7H,4-5,8H2,2H3/q+1
InChIKeyYPDTYJIAPKFCCJ-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-hex-2-en-5-ynoxy-oxophosphanium?
The IUPAC name of ethoxy-hex-2-en-5-ynoxy-oxophosphanium (CID 146217473) is ethoxy-hex-2-en-5-ynoxy-oxophosphanium.
What is the SMILES notation for ethoxy-hex-2-en-5-ynoxy-oxophosphanium?
The canonical SMILES for ethoxy-hex-2-en-5-ynoxy-oxophosphanium is C#CCC=CCO[P+](=O)OCC.
What is the InChIKey of ethoxy-hex-2-en-5-ynoxy-oxophosphanium?
The InChIKey is YPDTYJIAPKFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3P/c1-3-5-6-7-8-11-12(9)10-4-2/h1,6-7H,4-5,8H2,2H3/q+1.
What are the key properties of ethoxy-hex-2-en-5-ynoxy-oxophosphanium?
ethoxy-hex-2-en-5-ynoxy-oxophosphanium has a molecular weight of 187.16 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-hex-2-en-5-ynoxy-oxophosphanium is sourced from PubChem (CID 146217473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).