ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate

C20H28O6 — CID 88596974

IUPACethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate
SMILESCCOOC(=O)CCCc1ccc2c(c1)OC(C)(CCCCO)CC2=O
InChIInChI=1S/C20H28O6/c1-3-24-26-19(23)8-6-7-15-9-10-16-17(22)14-20(2,11-4-5-12-21)25-18(16)13-15/h9-10,13,21H,3-8,11-12,14H2,1-2H3
InChIKeyNCNNDBMUUZBUMA-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.39
Rot. Bonds10

About ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate

ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate (PubChem CID 88596974) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate
PubChem CID88596974
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Nameethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate
SMILESCCOOC(=O)CCCc1ccc2c(c1)OC(C)(CCCCO)CC2=O
InChIInChI=1S/C20H28O6/c1-3-24-26-19(23)8-6-7-15-9-10-16-17(22)14-20(2,11-4-5-12-21)25-18(16)13-15/h9-10,13,21H,3-8,11-12,14H2,1-2H3
InChIKeyNCNNDBMUUZBUMA-UHFFFAOYSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate?
The IUPAC name of ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate (CID 88596974) is ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate.
What is the SMILES notation for ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate?
The canonical SMILES for ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate is CCOOC(=O)CCCc1ccc2c(c1)OC(C)(CCCCO)CC2=O.
What is the InChIKey of ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate?
The InChIKey is NCNNDBMUUZBUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-3-24-26-19(23)8-6-7-15-9-10-16-17(22)14-20(2,11-4-5-12-21)25-18(16)13-15/h9-10,13,21H,3-8,11-12,14H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate?
ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate has a molecular weight of 364.44 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate is sourced from PubChem (CID 88596974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).