1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene

C13H18O3 — CID 24971485

IUPAC1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene
SMILESC=C(c1ccc(OCC)cc1)C(C)(C)OO
InChIInChI=1S/C13H18O3/c1-5-15-12-8-6-11(7-9-12)10(2)13(3,4)16-14/h6-9,14H,2,5H2,1,3-4H3
InChIKeyCSCQXNJLHKINQB-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.37
Rot. Bonds5

About 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene

1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene (PubChem CID 24971485) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene
PubChem CID24971485
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene
SMILESC=C(c1ccc(OCC)cc1)C(C)(C)OO
InChIInChI=1S/C13H18O3/c1-5-15-12-8-6-11(7-9-12)10(2)13(3,4)16-14/h6-9,14H,2,5H2,1,3-4H3
InChIKeyCSCQXNJLHKINQB-UHFFFAOYSA-N
XLogP3.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene?
The IUPAC name of 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene (CID 24971485) is 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene.
What is the SMILES notation for 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene?
The canonical SMILES for 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene is C=C(c1ccc(OCC)cc1)C(C)(C)OO.
What is the InChIKey of 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene?
The InChIKey is CSCQXNJLHKINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-15-12-8-6-11(7-9-12)10(2)13(3,4)16-14/h6-9,14H,2,5H2,1,3-4H3.
What are the key properties of 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene?
1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene has a molecular weight of 222.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(3-hydroperoxy-3-methylbut-1-en-2-yl)benzene is sourced from PubChem (CID 24971485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).