2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane

C16H24O — CID 147295844

IUPAC2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane
SMILESCc1ccc(C(C)(C)CC(C)(C)C2CO2)cc1
InChIInChI=1S/C16H24O/c1-12-6-8-13(9-7-12)15(2,3)11-16(4,5)14-10-17-14/h6-9,14H,10-11H2,1-5H3
InChIKeyCVCLICXVDAKJJL-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.09
Rot. Bonds4

About 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane

2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane (PubChem CID 147295844) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane.

Molecular Properties

Compound Name2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane
PubChem CID147295844
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane
SMILESCc1ccc(C(C)(C)CC(C)(C)C2CO2)cc1
InChIInChI=1S/C16H24O/c1-12-6-8-13(9-7-12)15(2,3)11-16(4,5)14-10-17-14/h6-9,14H,10-11H2,1-5H3
InChIKeyCVCLICXVDAKJJL-UHFFFAOYSA-N
XLogP4.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane?
The IUPAC name of 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane (CID 147295844) is 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane.
What is the SMILES notation for 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane?
The canonical SMILES for 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane is Cc1ccc(C(C)(C)CC(C)(C)C2CO2)cc1.
What is the InChIKey of 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane?
The InChIKey is CVCLICXVDAKJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-12-6-8-13(9-7-12)15(2,3)11-16(4,5)14-10-17-14/h6-9,14H,10-11H2,1-5H3.
What are the key properties of 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane?
2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane has a molecular weight of 232.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-4-(4-methylphenyl)pentan-2-yl]oxirane is sourced from PubChem (CID 147295844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).