3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole

C16H19NO — CID 13485486

IUPAC3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole
SMILESCc1cc(C)c(C2=NOC3CC=CCC23)c(C)c1
InChIInChI=1S/C16H19NO/c1-10-8-11(2)15(12(3)9-10)16-13-6-4-5-7-14(13)18-17-16/h4-5,8-9,13-14H,6-7H2,1-3H3
InChIKeyKFHRTWCPFZLTSZ-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.68
Rot. Bonds1

About 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole

3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole (PubChem CID 13485486) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole
PubChem CID13485486
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole
SMILESCc1cc(C)c(C2=NOC3CC=CCC23)c(C)c1
InChIInChI=1S/C16H19NO/c1-10-8-11(2)15(12(3)9-10)16-13-6-4-5-7-14(13)18-17-16/h4-5,8-9,13-14H,6-7H2,1-3H3
InChIKeyKFHRTWCPFZLTSZ-UHFFFAOYSA-N
XLogP3.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole (CID 13485486) is 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole is Cc1cc(C)c(C2=NOC3CC=CCC23)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole?
The InChIKey is KFHRTWCPFZLTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-10-8-11(2)15(12(3)9-10)16-13-6-4-5-7-14(13)18-17-16/h4-5,8-9,13-14H,6-7H2,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole?
3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole has a molecular weight of 241.33 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 13485486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).