2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane

C15H22O2 — CID 121328281

IUPAC2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane
SMILESCC1=C(OCC2CO2)CC(C(C)(C)C)=CC=C1
InChIInChI=1S/C15H22O2/c1-11-6-5-7-12(15(2,3)4)8-14(11)17-10-13-9-16-13/h5-7,13H,8-10H2,1-4H3
InChIKeyZBTCZQOAQUXTLW-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.61
Rot. Bonds3

About 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane

2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane (PubChem CID 121328281) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane
PubChem CID121328281
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane
SMILESCC1=C(OCC2CO2)CC(C(C)(C)C)=CC=C1
InChIInChI=1S/C15H22O2/c1-11-6-5-7-12(15(2,3)4)8-14(11)17-10-13-9-16-13/h5-7,13H,8-10H2,1-4H3
InChIKeyZBTCZQOAQUXTLW-UHFFFAOYSA-N
XLogP3.61
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane (CID 121328281) is 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane is CC1=C(OCC2CO2)CC(C(C)(C)C)=CC=C1.
What is the InChIKey of 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane?
The InChIKey is ZBTCZQOAQUXTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-11-6-5-7-12(15(2,3)4)8-14(11)17-10-13-9-16-13/h5-7,13H,8-10H2,1-4H3.
What are the key properties of 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane?
2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane has a molecular weight of 234.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-2-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]oxirane is sourced from PubChem (CID 121328281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).