2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate

C13H20O2 — CID 69045105

IUPAC2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate
SMILESCC(=O)OCCC1=CC2CC(C1)C2(C)C
InChIInChI=1S/C13H20O2/c1-9(14)15-5-4-10-6-11-8-12(7-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3
InChIKeyXUBVSPOPBDGGES-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds3

About 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate

2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate (PubChem CID 69045105) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate.

Molecular Properties

Compound Name2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate
PubChem CID69045105
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate
SMILESCC(=O)OCCC1=CC2CC(C1)C2(C)C
InChIInChI=1S/C13H20O2/c1-9(14)15-5-4-10-6-11-8-12(7-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3
InChIKeyXUBVSPOPBDGGES-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
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-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate?
The IUPAC name of 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate (CID 69045105) is 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate.
What is the SMILES notation for 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate?
The canonical SMILES for 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate is CC(=O)OCCC1=CC2CC(C1)C2(C)C.
What is the InChIKey of 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate?
The InChIKey is XUBVSPOPBDGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)15-5-4-10-6-11-8-12(7-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3.
What are the key properties of 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate?
2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate is sourced from PubChem (CID 69045105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).