2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate

C13H20O2 — CID 134850913

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C13H20O2/c1-13(2,3)12(14)15-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyOODJKQSFPGCOSF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.79
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate

2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate (PubChem CID 134850913) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate
PubChem CID134850913
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C13H20O2/c1-13(2,3)12(14)15-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyOODJKQSFPGCOSF-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.79
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-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate (CID 134850913) is 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate?
The InChIKey is OODJKQSFPGCOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2,3)12(14)15-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate?
2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate has a molecular weight of 208.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134850913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).