ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium

C8H12O3P+ — CID 146217472

IUPACethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium
SMILESC#CCC(=C)CO[P+](=O)OCC
InChIInChI=1S/C8H12O3P/c1-4-6-8(3)7-11-12(9)10-5-2/h1H,3,5-7H2,2H3/q+1
InChIKeyYCCIECOQMGESKQ-UHFFFAOYSA-N
MW187.15 g/mol
LogP2.28
Rot. Bonds6

About ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium

ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium (PubChem CID 146217472) has the molecular formula C8H12O3P+ and a molecular weight of 187.15 g/mol. Its IUPAC name is ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium.

Molecular Properties

Compound Nameethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium
PubChem CID146217472
Molecular FormulaC8H12O3P+
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Nameethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium
SMILESC#CCC(=C)CO[P+](=O)OCC
InChIInChI=1S/C8H12O3P/c1-4-6-8(3)7-11-12(9)10-5-2/h1H,3,5-7H2,2H3/q+1
InChIKeyYCCIECOQMGESKQ-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 ≤ 500187.15
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-(2-methylidenepent-4-ynoxy)-oxophosphanium?
The IUPAC name of ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium (CID 146217472) is ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium.
What is the SMILES notation for ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium?
The canonical SMILES for ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium is C#CCC(=C)CO[P+](=O)OCC.
What is the InChIKey of ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium?
The InChIKey is YCCIECOQMGESKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3P/c1-4-6-8(3)7-11-12(9)10-5-2/h1H,3,5-7H2,2H3/q+1.
What are the key properties of ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium?
ethoxy-(2-methylidenepent-4-ynoxy)-oxophosphanium has a molecular weight of 187.15 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-(2-methylidenepent-4-ynoxy)-oxophosphanium is sourced from PubChem (CID 146217472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).