but-3-enyl-(3-methylbutoxy)-oxophosphanium

C9H18O2P+ — CID 57066745

IUPACbut-3-enyl-(3-methylbutoxy)-oxophosphanium
SMILESC=CCC[P+](=O)OCCC(C)C
InChIInChI=1S/C9H18O2P/c1-4-5-8-12(10)11-7-6-9(2)3/h4,9H,1,5-8H2,2-3H3/q+1
InChIKeyYAOLLZCALYMNHQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP3.37
Rot. Bonds7

About but-3-enyl-(3-methylbutoxy)-oxophosphanium

but-3-enyl-(3-methylbutoxy)-oxophosphanium (PubChem CID 57066745) has the molecular formula C9H18O2P+ and a molecular weight of 189.21 g/mol. Its IUPAC name is but-3-enyl-(3-methylbutoxy)-oxophosphanium.

Molecular Properties

Compound Namebut-3-enyl-(3-methylbutoxy)-oxophosphanium
PubChem CID57066745
Molecular FormulaC9H18O2P+
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namebut-3-enyl-(3-methylbutoxy)-oxophosphanium
SMILESC=CCC[P+](=O)OCCC(C)C
InChIInChI=1S/C9H18O2P/c1-4-5-8-12(10)11-7-6-9(2)3/h4,9H,1,5-8H2,2-3H3/q+1
InChIKeyYAOLLZCALYMNHQ-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl-(3-methylbutoxy)-oxophosphanium?
The IUPAC name of but-3-enyl-(3-methylbutoxy)-oxophosphanium (CID 57066745) is but-3-enyl-(3-methylbutoxy)-oxophosphanium.
What is the SMILES notation for but-3-enyl-(3-methylbutoxy)-oxophosphanium?
The canonical SMILES for but-3-enyl-(3-methylbutoxy)-oxophosphanium is C=CCC[P+](=O)OCCC(C)C.
What is the InChIKey of but-3-enyl-(3-methylbutoxy)-oxophosphanium?
The InChIKey is YAOLLZCALYMNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2P/c1-4-5-8-12(10)11-7-6-9(2)3/h4,9H,1,5-8H2,2-3H3/q+1.
What are the key properties of but-3-enyl-(3-methylbutoxy)-oxophosphanium?
but-3-enyl-(3-methylbutoxy)-oxophosphanium has a molecular weight of 189.21 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-(3-methylbutoxy)-oxophosphanium is sourced from PubChem (CID 57066745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).