2-bicyclo[2.2.1]hept-5-enyl hexanoate

C13H20O2 — CID 18781572

IUPAC2-bicyclo[2.2.1]hept-5-enyl hexanoate
SMILESCCCCCC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C13H20O2/c1-2-3-4-5-13(14)15-12-9-10-6-7-11(12)8-10/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyWEFADOOLNGWQAQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds5

About 2-bicyclo[2.2.1]hept-5-enyl hexanoate

2-bicyclo[2.2.1]hept-5-enyl hexanoate (PubChem CID 18781572) 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-enyl hexanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl hexanoate
PubChem CID18781572
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl hexanoate
SMILESCCCCCC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C13H20O2/c1-2-3-4-5-13(14)15-12-9-10-6-7-11(12)8-10/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyWEFADOOLNGWQAQ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-enyl hexanoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl hexanoate (CID 18781572) is 2-bicyclo[2.2.1]hept-5-enyl hexanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl hexanoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl hexanoate is CCCCCC(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl hexanoate?
The InChIKey is WEFADOOLNGWQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-4-5-13(14)15-12-9-10-6-7-11(12)8-10/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl hexanoate?
2-bicyclo[2.2.1]hept-5-enyl hexanoate has a molecular weight of 208.30 g/mol, XLogP of 3.07, 5 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-enyl hexanoate is sourced from PubChem (CID 18781572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).