but-3-ynoxycarbonyl-ethoxy-oxophosphanium

C7H10O4P+ — CID 130463717

IUPACbut-3-ynoxycarbonyl-ethoxy-oxophosphanium
SMILESC#CCCOC(=O)[P+](=O)OCC
InChIInChI=1S/C7H10O4P/c1-3-5-6-10-7(8)12(9)11-4-2/h1H,4-6H2,2H3/q+1
InChIKeyKUAHNLNNDAHAMD-UHFFFAOYSA-N
MW189.13 g/mol
LogP1.93
Rot. Bonds5

About but-3-ynoxycarbonyl-ethoxy-oxophosphanium

but-3-ynoxycarbonyl-ethoxy-oxophosphanium (PubChem CID 130463717) has the molecular formula C7H10O4P+ and a molecular weight of 189.13 g/mol. Its IUPAC name is but-3-ynoxycarbonyl-ethoxy-oxophosphanium.

Molecular Properties

Compound Namebut-3-ynoxycarbonyl-ethoxy-oxophosphanium
PubChem CID130463717
Molecular FormulaC7H10O4P+
Molecular Weight189.13 g/mol
Exact Mass189.03
IUPAC Namebut-3-ynoxycarbonyl-ethoxy-oxophosphanium
SMILESC#CCCOC(=O)[P+](=O)OCC
InChIInChI=1S/C7H10O4P/c1-3-5-6-10-7(8)12(9)11-4-2/h1H,4-6H2,2H3/q+1
InChIKeyKUAHNLNNDAHAMD-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 but-3-ynoxycarbonyl-ethoxy-oxophosphanium?
The IUPAC name of but-3-ynoxycarbonyl-ethoxy-oxophosphanium (CID 130463717) is but-3-ynoxycarbonyl-ethoxy-oxophosphanium.
What is the SMILES notation for but-3-ynoxycarbonyl-ethoxy-oxophosphanium?
The canonical SMILES for but-3-ynoxycarbonyl-ethoxy-oxophosphanium is C#CCCOC(=O)[P+](=O)OCC.
What is the InChIKey of but-3-ynoxycarbonyl-ethoxy-oxophosphanium?
The InChIKey is KUAHNLNNDAHAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4P/c1-3-5-6-10-7(8)12(9)11-4-2/h1H,4-6H2,2H3/q+1.
What are the key properties of but-3-ynoxycarbonyl-ethoxy-oxophosphanium?
but-3-ynoxycarbonyl-ethoxy-oxophosphanium has a molecular weight of 189.13 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynoxycarbonyl-ethoxy-oxophosphanium is sourced from PubChem (CID 130463717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).