oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate

C19H30O4P+ — CID 160672424

IUPACoxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+]
InChIInChI=1S/C19H28O3.H2OP/c1-7-8-22-19(21)16(9-12(2)3)18(20)17-14(5)10-13(4)11-15(17)6;1-2/h10-12,16H,7-9H2,1-6H3;2H2/q;+1
InChIKeyBBHQCFOZNGVZSP-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.62
Rot. Bonds7

About oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate

oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate (PubChem CID 160672424) has the molecular formula C19H30O4P+ and a molecular weight of 353.42 g/mol. Its IUPAC name is oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate.

Molecular Properties

Compound Nameoxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
PubChem CID160672424
Molecular FormulaC19H30O4P+
Molecular Weight353.42 g/mol
Exact Mass353.19
IUPAC Nameoxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+]
InChIInChI=1S/C19H28O3.H2OP/c1-7-8-22-19(21)16(9-12(2)3)18(20)17-14(5)10-13(4)11-15(17)6;1-2/h10-12,16H,7-9H2,1-6H3;2H2/q;+1
InChIKeyBBHQCFOZNGVZSP-UHFFFAOYSA-N
XLogP4.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
CID 22183690
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
2-ethyl-4-methyl-1-(2,4,6-trimethylphenyl)pentan-1-one
CID 174440509
butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
(2R)-2-amino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 868051
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 141040043

Frequently Asked Questions

What is the IUPAC name of oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate?
The IUPAC name of oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate (CID 160672424) is oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate.
What is the SMILES notation for oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate?
The canonical SMILES for oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate is CCCOC(=O)C(CC(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+].
What is the InChIKey of oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate?
The InChIKey is BBHQCFOZNGVZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3.H2OP/c1-7-8-22-19(21)16(9-12(2)3)18(20)17-14(5)10-13(4)11-15(17)6;1-2/h10-12,16H,7-9H2,1-6H3;2H2/q;+1.
What are the key properties of oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate?
oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate has a molecular weight of 353.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate is sourced from PubChem (CID 160672424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).