2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate

C15H24O2 — CID 156682365

IUPAC2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C1CC2C=CC1CC2
InChIInChI=1S/C15H24O2/c1-10(2)14(16)17-15(3,4)13-9-11-5-7-12(13)8-6-11/h5,7,10-13H,6,8-9H2,1-4H3
InChIKeyYOXZRKIBXMVKJI-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.57
Rot. Bonds3

About 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate

2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate (PubChem CID 156682365) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate
PubChem CID156682365
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C1CC2C=CC1CC2
InChIInChI=1S/C15H24O2/c1-10(2)14(16)17-15(3,4)13-9-11-5-7-12(13)8-6-11/h5,7,10-13H,6,8-9H2,1-4H3
InChIKeyYOXZRKIBXMVKJI-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.57
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-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate?
The IUPAC name of 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate (CID 156682365) is 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate?
The canonical SMILES for 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate is CC(C)C(=O)OC(C)(C)C1CC2C=CC1CC2.
What is the InChIKey of 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate?
The InChIKey is YOXZRKIBXMVKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)14(16)17-15(3,4)13-9-11-5-7-12(13)8-6-11/h5,7,10-13H,6,8-9H2,1-4H3.
What are the key properties of 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate?
2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate has a molecular weight of 236.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 156682365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).