2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole

C16H19NO — CID 2832757

IUPAC2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole
SMILESCC1=CCC(Cc2nc3ccccc3o2)C1(C)C
InChIInChI=1S/C16H19NO/c1-11-8-9-12(16(11,2)3)10-15-17-13-6-4-5-7-14(13)18-15/h4-8,12H,9-10H2,1-3H3
InChIKeyMBUVKBAKUNGMSB-UHFFFAOYSA-N
MW241.33 g/mol
LogP4.36
Rot. Bonds2

About 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole

2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole (PubChem CID 2832757) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole
PubChem CID2832757
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole
SMILESCC1=CCC(Cc2nc3ccccc3o2)C1(C)C
InChIInChI=1S/C16H19NO/c1-11-8-9-12(16(11,2)3)10-15-17-13-6-4-5-7-14(13)18-15/h4-8,12H,9-10H2,1-3H3
InChIKeyMBUVKBAKUNGMSB-UHFFFAOYSA-N
XLogP4.36
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.36
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 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole (CID 2832757) is 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole is CC1=CCC(Cc2nc3ccccc3o2)C1(C)C.
What is the InChIKey of 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is MBUVKBAKUNGMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-11-8-9-12(16(11,2)3)10-15-17-13-6-4-5-7-14(13)18-15/h4-8,12H,9-10H2,1-3H3.
What are the key properties of 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole?
2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 241.33 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 2832757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).