2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane

C19H22O — CID 22055115

IUPAC2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane
SMILESCc1cc(C)cc(-c2cc(C)c(CC3CO3)c(C)c2)c1
InChIInChI=1S/C19H22O/c1-12-5-13(2)7-16(6-12)17-8-14(3)19(15(4)9-17)10-18-11-20-18/h5-9,18H,10-11H2,1-4H3
InChIKeyYPEMWXXNNODARV-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.53
Rot. Bonds3

About 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane

2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane (PubChem CID 22055115) has the molecular formula C19H22O and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane
PubChem CID22055115
Molecular FormulaC19H22O
Molecular Weight266.38 g/mol
Exact Mass266.17
IUPAC Name2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane
SMILESCc1cc(C)cc(-c2cc(C)c(CC3CO3)c(C)c2)c1
InChIInChI=1S/C19H22O/c1-12-5-13(2)7-16(6-12)17-8-14(3)19(15(4)9-17)10-18-11-20-18/h5-9,18H,10-11H2,1-4H3
InChIKeyYPEMWXXNNODARV-UHFFFAOYSA-N
XLogP4.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.53
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-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane?
The IUPAC name of 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane (CID 22055115) is 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane is Cc1cc(C)cc(-c2cc(C)c(CC3CO3)c(C)c2)c1.
What is the InChIKey of 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane?
The InChIKey is YPEMWXXNNODARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O/c1-12-5-13(2)7-16(6-12)17-8-14(3)19(15(4)9-17)10-18-11-20-18/h5-9,18H,10-11H2,1-4H3.
What are the key properties of 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane?
2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane has a molecular weight of 266.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]methyl]oxirane is sourced from PubChem (CID 22055115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).