2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane

C14H20O — CID 118632856

IUPAC2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane
SMILESCCC(C)(C)c1ccc(CC2CO2)cc1
InChIInChI=1S/C14H20O/c1-4-14(2,3)12-7-5-11(6-8-12)9-13-10-15-13/h5-8,13H,4,9-10H2,1-3H3
InChIKeySOQPRAQZWNYMTP-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.32
Rot. Bonds4

About 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane

2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane (PubChem CID 118632856) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane
PubChem CID118632856
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane
SMILESCCC(C)(C)c1ccc(CC2CO2)cc1
InChIInChI=1S/C14H20O/c1-4-14(2,3)12-7-5-11(6-8-12)9-13-10-15-13/h5-8,13H,4,9-10H2,1-3H3
InChIKeySOQPRAQZWNYMTP-UHFFFAOYSA-N
XLogP3.32
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane (CID 118632856) is 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane is CCC(C)(C)c1ccc(CC2CO2)cc1.
What is the InChIKey of 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane?
The InChIKey is SOQPRAQZWNYMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-4-14(2,3)12-7-5-11(6-8-12)9-13-10-15-13/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane?
2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane has a molecular weight of 204.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane is sourced from PubChem (CID 118632856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).