2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate

C21H29O6P — CID 87923325

IUPAC2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate
SMILESCOCCOOC(=O)C(C)(P=O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1
InChIInChI=1S/C21H29O6P/c1-14-12-15(2)17(16(3)13-14)18(22)21(8-6-7-9-21)20(4,28-24)19(23)27-26-11-10-25-5/h12-13H,6-11H2,1-5H3
InChIKeyPYQARGBWWOVEFK-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.53
Rot. Bonds9

About 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate

2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate (PubChem CID 87923325) has the molecular formula C21H29O6P and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate.

Molecular Properties

Compound Name2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate
PubChem CID87923325
Molecular FormulaC21H29O6P
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Name2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate
SMILESCOCCOOC(=O)C(C)(P=O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1
InChIInChI=1S/C21H29O6P/c1-14-12-15(2)17(16(3)13-14)18(22)21(8-6-7-9-21)20(4,28-24)19(23)27-26-11-10-25-5/h12-13H,6-11H2,1-5H3
InChIKeyPYQARGBWWOVEFK-UHFFFAOYSA-N
XLogP4.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate?
The IUPAC name of 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate (CID 87923325) is 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate.
What is the SMILES notation for 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate?
The canonical SMILES for 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate is COCCOOC(=O)C(C)(P=O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.
What is the InChIKey of 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate?
The InChIKey is PYQARGBWWOVEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O6P/c1-14-12-15(2)17(16(3)13-14)18(22)21(8-6-7-9-21)20(4,28-24)19(23)27-26-11-10-25-5/h12-13H,6-11H2,1-5H3.
What are the key properties of 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate?
2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate has a molecular weight of 408.43 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate is sourced from PubChem (CID 87923325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).