oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate

C26H36O4P+ — CID 161323163

IUPACoxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
SMILESCc1cc(C)c(C(=O)C(C(=O)OCC(C)CC(C)(C)C)c2ccccc2)c(C)c1.O=[PH2+]
InChIInChI=1S/C26H34O3.H2OP/c1-17-13-19(3)22(20(4)14-17)24(27)23(21-11-9-8-10-12-21)25(28)29-16-18(2)15-26(5,6)7;1-2/h8-14,18,23H,15-16H2,1-7H3;2H2/q;+1
InChIKeySWFIBNRTUCSJGW-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.40
Rot. Bonds7

About oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate

oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate (PubChem CID 161323163) has the molecular formula C26H36O4P+ and a molecular weight of 443.54 g/mol. Its IUPAC name is oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Nameoxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
PubChem CID161323163
Molecular FormulaC26H36O4P+
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Nameoxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
SMILESCc1cc(C)c(C(=O)C(C(=O)OCC(C)CC(C)(C)C)c2ccccc2)c(C)c1.O=[PH2+]
InChIInChI=1S/C26H34O3.H2OP/c1-17-13-19(3)22(20(4)14-17)24(27)23(21-11-9-8-10-12-21)25(28)29-16-18(2)15-26(5,6)7;1-2/h8-14,18,23H,15-16H2,1-7H3;2H2/q;+1
InChIKeySWFIBNRTUCSJGW-UHFFFAOYSA-N
XLogP6.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.40
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

2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515291
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 158574727
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515031
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513978
ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
CID 22183690
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443

Frequently Asked Questions

What is the IUPAC name of oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate?
The IUPAC name of oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate (CID 161323163) is oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate is Cc1cc(C)c(C(=O)C(C(=O)OCC(C)CC(C)(C)C)c2ccccc2)c(C)c1.O=[PH2+].
What is the InChIKey of oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate?
The InChIKey is SWFIBNRTUCSJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3.H2OP/c1-17-13-19(3)22(20(4)14-17)24(27)23(21-11-9-8-10-12-21)25(28)29-16-18(2)15-26(5,6)7;1-2/h8-14,18,23H,15-16H2,1-7H3;2H2/q;+1.
What are the key properties of oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate?
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate has a molecular weight of 443.54 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 161323163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).