2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate

C19H27O8P — CID 87923377

IUPAC2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate
SMILESCOCCOOC(=O)C(C)(P=O)C(C(=O)c1c(OC)cccc1OC)C(C)C
InChIInChI=1S/C19H27O8P/c1-12(2)16(19(3,28-22)18(21)27-26-11-10-23-4)17(20)15-13(24-5)8-7-9-14(15)25-6/h7-9,12,16H,10-11H2,1-6H3
InChIKeyHIFAQZDAHMMDLD-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.33
Rot. Bonds12

About 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate

2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate (PubChem CID 87923377) has the molecular formula C19H27O8P and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate.

Molecular Properties

Compound Name2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate
PubChem CID87923377
Molecular FormulaC19H27O8P
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate
SMILESCOCCOOC(=O)C(C)(P=O)C(C(=O)c1c(OC)cccc1OC)C(C)C
InChIInChI=1S/C19H27O8P/c1-12(2)16(19(3,28-22)18(21)27-26-11-10-23-4)17(20)15-13(24-5)8-7-9-14(15)25-6/h7-9,12,16H,10-11H2,1-6H3
InChIKeyHIFAQZDAHMMDLD-UHFFFAOYSA-N
XLogP3.33
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate?
The IUPAC name of 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate (CID 87923377) is 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate.
What is the SMILES notation for 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate?
The canonical SMILES for 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate is COCCOOC(=O)C(C)(P=O)C(C(=O)c1c(OC)cccc1OC)C(C)C.
What is the InChIKey of 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate?
The InChIKey is HIFAQZDAHMMDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O8P/c1-12(2)16(19(3,28-22)18(21)27-26-11-10-23-4)17(20)15-13(24-5)8-7-9-14(15)25-6/h7-9,12,16H,10-11H2,1-6H3.
What are the key properties of 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate?
2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate has a molecular weight of 414.39 g/mol, XLogP of 3.33, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate is sourced from PubChem (CID 87923377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).