2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium

C21H32O6P+ — CID 162258784

IUPAC2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium
SMILESCOCCOOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C21H30O5.H2OP/c1-14-12-15(2)18(16(3)13-14)20(22)19(17-8-6-5-7-9-17)21(23)26-25-11-10-24-4;1-2/h12-13,17,19H,5-11H2,1-4H3;2H2/q;+1
InChIKeyXNXQKJZVZRPXKL-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.32
Rot. Bonds8

About 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium

2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium (PubChem CID 162258784) has the molecular formula C21H32O6P+ and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium.

Molecular Properties

Compound Name2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium
PubChem CID162258784
Molecular FormulaC21H32O6P+
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium
SMILESCOCCOOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C21H30O5.H2OP/c1-14-12-15(2)18(16(3)13-14)20(22)19(17-8-6-5-7-9-17)21(23)26-25-11-10-24-4;1-2/h12-13,17,19H,5-11H2,1-4H3;2H2/q;+1
InChIKeyXNXQKJZVZRPXKL-UHFFFAOYSA-N
XLogP4.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
2-cyclohexyl-2-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106680136
cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173265630
1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium
CID 173194784
3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate
CID 22184019
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
2-methylpropyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate
CID 174387844
3-amino-2-hydroxy-1-(2,4,6-trimethylphenyl)propan-1-one
CID 116826580
2-methoxy-1-(2,4,6-trimethylphenyl)ethanone
CID 15502799
[cyclohexyl-(2,6-dimethoxybenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183265
dimethyl 2-cyclohexylpropanedioate
CID 2793740

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium?
The IUPAC name of 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium (CID 162258784) is 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium.
What is the SMILES notation for 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium?
The canonical SMILES for 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium is COCCOOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+].
What is the InChIKey of 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium?
The InChIKey is XNXQKJZVZRPXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5.H2OP/c1-14-12-15(2)18(16(3)13-14)20(22)19(17-8-6-5-7-9-17)21(23)26-25-11-10-24-4;1-2/h12-13,17,19H,5-11H2,1-4H3;2H2/q;+1.
What are the key properties of 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium?
2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium has a molecular weight of 411.46 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium is sourced from PubChem (CID 162258784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).