2-(4-methylphenyl)-3-propan-2-yloxirane

C12H16O — CID 147832404

IUPAC2-(4-methylphenyl)-3-propan-2-yloxirane
SMILESCc1ccc(C2OC2C(C)C)cc1
InChIInChI=1S/C12H16O/c1-8(2)11-12(13-11)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3
InChIKeyHRIWZOAXUTZVQO-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.09
Rot. Bonds2

About 2-(4-methylphenyl)-3-propan-2-yloxirane

2-(4-methylphenyl)-3-propan-2-yloxirane (PubChem CID 147832404) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-propan-2-yloxirane.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-propan-2-yloxirane
PubChem CID147832404
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-(4-methylphenyl)-3-propan-2-yloxirane
SMILESCc1ccc(C2OC2C(C)C)cc1
InChIInChI=1S/C12H16O/c1-8(2)11-12(13-11)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3
InChIKeyHRIWZOAXUTZVQO-UHFFFAOYSA-N
XLogP3.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
(1S)-1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]ethanol
CID 132564473
[3-(4-methylphenyl)oxiran-2-yl]methylphosphane
CID 123541093
(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
CID 10656772
(2R,4R,5S,6R)-2,4,5-trimethyl-6-(4-methylphenyl)-1,3-dioxane
CID 13179340
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane
CID 11395937
(2R,3R)-3-(4-methylphenyl)oxirane-2-carboxamide
CID 135544950
trimethyl-[(E)-2-[(2R,3S)-3-(4-methylphenyl)oxiran-2-yl]ethenyl]silane
CID 101241774
(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 159142458
(4-methylphenyl)-[(2R,3R)-3-(4-methylphenyl)oxiran-2-yl]methanone
CID 135933564

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-propan-2-yloxirane?
The IUPAC name of 2-(4-methylphenyl)-3-propan-2-yloxirane (CID 147832404) is 2-(4-methylphenyl)-3-propan-2-yloxirane.
What is the SMILES notation for 2-(4-methylphenyl)-3-propan-2-yloxirane?
The canonical SMILES for 2-(4-methylphenyl)-3-propan-2-yloxirane is Cc1ccc(C2OC2C(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-propan-2-yloxirane?
The InChIKey is HRIWZOAXUTZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-8(2)11-12(13-11)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3.
What are the key properties of 2-(4-methylphenyl)-3-propan-2-yloxirane?
2-(4-methylphenyl)-3-propan-2-yloxirane has a molecular weight of 176.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-propan-2-yloxirane is sourced from PubChem (CID 147832404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).