(2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium

C19H30O4P+ — CID 66893194

IUPAC(2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCCOc1cccc(OCC)c1C(=O)[P+](=O)CC(C)CC(C)(C)C
InChIInChI=1S/C19H30O4P/c1-7-22-15-10-9-11-16(23-8-2)17(15)18(20)24(21)13-14(3)12-19(4,5)6/h9-11,14H,7-8,12-13H2,1-6H3/q+1
InChIKeyQNLCVVXRFXUTLU-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.52
Rot. Bonds9

About (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium

(2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium (PubChem CID 66893194) has the molecular formula C19H30O4P+ and a molecular weight of 353.42 g/mol. Its IUPAC name is (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium.

Molecular Properties

Compound Name(2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium
PubChem CID66893194
Molecular FormulaC19H30O4P+
Molecular Weight353.42 g/mol
Exact Mass353.19
IUPAC Name(2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCCOc1cccc(OCC)c1C(=O)[P+](=O)CC(C)CC(C)(C)C
InChIInChI=1S/C19H30O4P/c1-7-22-15-10-9-11-16(23-8-2)17(15)18(20)24(21)13-14(3)12-19(4,5)6/h9-11,14H,7-8,12-13H2,1-6H3/q+1
InChIKeyQNLCVVXRFXUTLU-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.52
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 (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium?
The IUPAC name of (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium (CID 66893194) is (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium.
What is the SMILES notation for (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium?
The canonical SMILES for (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium is CCOc1cccc(OCC)c1C(=O)[P+](=O)CC(C)CC(C)(C)C.
What is the InChIKey of (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium?
The InChIKey is QNLCVVXRFXUTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4P/c1-7-22-15-10-9-11-16(23-8-2)17(15)18(20)24(21)13-14(3)12-19(4,5)6/h9-11,14H,7-8,12-13H2,1-6H3/q+1.
What are the key properties of (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium?
(2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium has a molecular weight of 353.42 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium is sourced from PubChem (CID 66893194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).