tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate

C16H26O2 — CID 68982065

IUPACtert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CC1CC2C=CC1C2
InChIInChI=1S/C16H26O2/c1-15(2,3)18-14(17)16(4,5)10-13-9-11-6-7-12(13)8-11/h6-7,11-13H,8-10H2,1-5H3
InChIKeyYKKQGPLVRONSOC-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate

tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate (PubChem CID 68982065) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate
PubChem CID68982065
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CC1CC2C=CC1C2
InChIInChI=1S/C16H26O2/c1-15(2,3)18-14(17)16(4,5)10-13-9-11-6-7-12(13)8-11/h6-7,11-13H,8-10H2,1-5H3
InChIKeyYKKQGPLVRONSOC-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.96
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 tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate (CID 68982065) is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)CC1CC2C=CC1C2.
What is the InChIKey of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate?
The InChIKey is YKKQGPLVRONSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-15(2,3)18-14(17)16(4,5)10-13-9-11-6-7-12(13)8-11/h6-7,11-13H,8-10H2,1-5H3.
What are the key properties of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate?
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate has a molecular weight of 250.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 68982065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).