(3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium

C13H18O4P+ — CID 22375143

IUPAC(3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium
SMILESCCOC(=O)CC[P+](=O)c1cccc(OCC)c1
InChIInChI=1S/C13H18O4P/c1-3-16-11-6-5-7-12(10-11)18(15)9-8-13(14)17-4-2/h5-7,10H,3-4,8-9H2,1-2H3/q+1
InChIKeyPAAAOMRJPNVRBW-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.49
Rot. Bonds7

About (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium

(3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium (PubChem CID 22375143) has the molecular formula C13H18O4P+ and a molecular weight of 269.26 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium
PubChem CID22375143
Molecular FormulaC13H18O4P+
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name(3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium
SMILESCCOC(=O)CC[P+](=O)c1cccc(OCC)c1
InChIInChI=1S/C13H18O4P/c1-3-16-11-6-5-7-12(10-11)18(15)9-8-13(14)17-4-2/h5-7,10H,3-4,8-9H2,1-2H3/q+1
InChIKeyPAAAOMRJPNVRBW-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium?
The IUPAC name of (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium (CID 22375143) is (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium?
The canonical SMILES for (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium is CCOC(=O)CC[P+](=O)c1cccc(OCC)c1.
What is the InChIKey of (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium?
The InChIKey is PAAAOMRJPNVRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4P/c1-3-16-11-6-5-7-12(10-11)18(15)9-8-13(14)17-4-2/h5-7,10H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium?
(3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium has a molecular weight of 269.26 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium is sourced from PubChem (CID 22375143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).