1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium

C20H30O8P+ — CID 173194784

IUPAC1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium
SMILESCOc1cccc(OC)c1C(=O)C(C(=O)OOC(C)OC)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C20H28O7.H2OP/c1-13(23-2)26-27-20(22)17(14-9-6-5-7-10-14)19(21)18-15(24-3)11-8-12-16(18)25-4;1-2/h8,11-14,17H,5-7,9-10H2,1-4H3;2H2/q;+1
InChIKeyKONNKYHQMRRVSP-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.76
Rot. Bonds9

About 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium

1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium (PubChem CID 173194784) has the molecular formula C20H30O8P+ and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium.

Molecular Properties

Compound Name1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium
PubChem CID173194784
Molecular FormulaC20H30O8P+
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium
SMILESCOc1cccc(OC)c1C(=O)C(C(=O)OOC(C)OC)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C20H28O7.H2OP/c1-13(23-2)26-27-20(22)17(14-9-6-5-7-10-14)19(21)18-15(24-3)11-8-12-16(18)25-4;1-2/h8,11-14,17H,5-7,9-10H2,1-4H3;2H2/q;+1
InChIKeyKONNKYHQMRRVSP-UHFFFAOYSA-N
XLogP3.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate
CID 22184019
cycloheptyl-(2,6-dimethoxyphenyl)methanone
CID 116810005
lithium;cyclohexylphosphanyl-(2,6-dimethoxyphenyl)methanone;hydride
CID 174401232
1-[cyclohexyl-(2-methoxyphenyl)methyl]-2-methoxybenzene
CID 70442414
[1-cyclohexyl-2-(2,6-dimethoxyphenyl)-2-oxoethoxy]-ethoxy-oxophosphanium
CID 22183862
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-dimethoxyphenyl)ethanol;hydrochloride
CID 171267091
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
2-[(S)-amino(cyclohexyl)methyl]-3-methoxyphenol
CID 171235941
2-cyclohexyl-2-hydroxy-1-(2-methoxyphenyl)ethanone
CID 103457383
2-cyclohexyl-3-(2-methoxyphenyl)propanoic acid
CID 79418094
(2-amino-3-methoxyphenyl)-cyclohexylmethanol
CID 105496694
(1R,5R)-1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 97304257

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium?
The IUPAC name of 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium (CID 173194784) is 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium.
What is the SMILES notation for 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium?
The canonical SMILES for 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium is COc1cccc(OC)c1C(=O)C(C(=O)OOC(C)OC)C1CCCCC1.O=[PH2+].
What is the InChIKey of 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium?
The InChIKey is KONNKYHQMRRVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7.H2OP/c1-13(23-2)26-27-20(22)17(14-9-6-5-7-10-14)19(21)18-15(24-3)11-8-12-16(18)25-4;1-2/h8,11-14,17H,5-7,9-10H2,1-4H3;2H2/q;+1.
What are the key properties of 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium?
1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium has a molecular weight of 429.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropaneperoxoate;oxophosphanium is sourced from PubChem (CID 173194784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).