[3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene

C18H30O5 — CID 118982991

IUPAC[3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene
SMILESCOCC(COc1ccccc1)OOCCCCOCC(C)C
InChIInChI=1S/C18H30O5/c1-16(2)13-20-11-7-8-12-22-23-18(14-19-3)15-21-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3
InChIKeyNDJUKNAXMYDPSW-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.48
Rot. Bonds14

About [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene

[3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene (PubChem CID 118982991) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene.

Molecular Properties

Compound Name[3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene
PubChem CID118982991
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene
SMILESCOCC(COc1ccccc1)OOCCCCOCC(C)C
InChIInChI=1S/C18H30O5/c1-16(2)13-20-11-7-8-12-22-23-18(14-19-3)15-21-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3
InChIKeyNDJUKNAXMYDPSW-UHFFFAOYSA-N
XLogP3.48
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene?
The IUPAC name of [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene (CID 118982991) is [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene.
What is the SMILES notation for [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene?
The canonical SMILES for [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene is COCC(COc1ccccc1)OOCCCCOCC(C)C.
What is the InChIKey of [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene?
The InChIKey is NDJUKNAXMYDPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-16(2)13-20-11-7-8-12-22-23-18(14-19-3)15-21-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3.
What are the key properties of [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene?
[3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene has a molecular weight of 326.43 g/mol, XLogP of 3.48, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[4-(2-methylpropoxy)butylperoxy]propoxy]benzene is sourced from PubChem (CID 118982991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).