benzyl-(diethoxymethyl)-oxophosphanium

C12H18O3P+ — CID 19938714

IUPACbenzyl-(diethoxymethyl)-oxophosphanium
SMILESCCOC(OCC)[P+](=O)Cc1ccccc1
InChIInChI=1S/C12H18O3P/c1-3-14-12(15-4-2)16(13)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/q+1
InChIKeyVCQILPBROHXLQT-UHFFFAOYSA-N
MW241.25 g/mol
LogP3.37
Rot. Bonds7

About benzyl-(diethoxymethyl)-oxophosphanium

benzyl-(diethoxymethyl)-oxophosphanium (PubChem CID 19938714) has the molecular formula C12H18O3P+ and a molecular weight of 241.25 g/mol. Its IUPAC name is benzyl-(diethoxymethyl)-oxophosphanium.

Molecular Properties

Compound Namebenzyl-(diethoxymethyl)-oxophosphanium
PubChem CID19938714
Molecular FormulaC12H18O3P+
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Namebenzyl-(diethoxymethyl)-oxophosphanium
SMILESCCOC(OCC)[P+](=O)Cc1ccccc1
InChIInChI=1S/C12H18O3P/c1-3-14-12(15-4-2)16(13)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/q+1
InChIKeyVCQILPBROHXLQT-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-(diethoxymethyl)-oxophosphanium?
The IUPAC name of benzyl-(diethoxymethyl)-oxophosphanium (CID 19938714) is benzyl-(diethoxymethyl)-oxophosphanium.
What is the SMILES notation for benzyl-(diethoxymethyl)-oxophosphanium?
The canonical SMILES for benzyl-(diethoxymethyl)-oxophosphanium is CCOC(OCC)[P+](=O)Cc1ccccc1.
What is the InChIKey of benzyl-(diethoxymethyl)-oxophosphanium?
The InChIKey is VCQILPBROHXLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3P/c1-3-14-12(15-4-2)16(13)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/q+1.
What are the key properties of benzyl-(diethoxymethyl)-oxophosphanium?
benzyl-(diethoxymethyl)-oxophosphanium has a molecular weight of 241.25 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(diethoxymethyl)-oxophosphanium is sourced from PubChem (CID 19938714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).