2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane

C14H18O3 — CID 154321847

IUPAC2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane
SMILESC=C(c1ccccc1)C(C)(C)OOCC1CO1
InChIInChI=1S/C14H18O3/c1-11(12-7-5-4-6-8-12)14(2,3)17-16-10-13-9-15-13/h4-8,13H,1,9-10H2,2-3H3
InChIKeyQYYKLSBDUBQKEV-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.83
Rot. Bonds6

About 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane

2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane (PubChem CID 154321847) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane.

Molecular Properties

Compound Name2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane
PubChem CID154321847
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane
SMILESC=C(c1ccccc1)C(C)(C)OOCC1CO1
InChIInChI=1S/C14H18O3/c1-11(12-7-5-4-6-8-12)14(2,3)17-16-10-13-9-15-13/h4-8,13H,1,9-10H2,2-3H3
InChIKeyQYYKLSBDUBQKEV-UHFFFAOYSA-N
XLogP2.83
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane?
The IUPAC name of 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane (CID 154321847) is 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane.
What is the SMILES notation for 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane?
The canonical SMILES for 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane is C=C(c1ccccc1)C(C)(C)OOCC1CO1.
What is the InChIKey of 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane?
The InChIKey is QYYKLSBDUBQKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(12-7-5-4-6-8-12)14(2,3)17-16-10-13-9-15-13/h4-8,13H,1,9-10H2,2-3H3.
What are the key properties of 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane?
2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane has a molecular weight of 234.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-phenylbut-3-en-2-yl)peroxymethyl]oxirane is sourced from PubChem (CID 154321847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).