(6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate

C13H18O3 — CID 21280579

IUPAC(6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate
SMILESCC(=O)OC12C=CC(CC1)CC2(C)C(C)=O
InChIInChI=1S/C13H18O3/c1-9(14)12(3)8-11-4-6-13(12,7-5-11)16-10(2)15/h4,6,11H,5,7-8H2,1-3H3
InChIKeySYBUSVWSRAYSDS-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds2

About (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate

(6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate (PubChem CID 21280579) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate.

Molecular Properties

Compound Name(6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate
PubChem CID21280579
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate
SMILESCC(=O)OC12C=CC(CC1)CC2(C)C(C)=O
InChIInChI=1S/C13H18O3/c1-9(14)12(3)8-11-4-6-13(12,7-5-11)16-10(2)15/h4,6,11H,5,7-8H2,1-3H3
InChIKeySYBUSVWSRAYSDS-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate?
The IUPAC name of (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate (CID 21280579) is (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate.
What is the SMILES notation for (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate?
The canonical SMILES for (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate is CC(=O)OC12C=CC(CC1)CC2(C)C(C)=O.
What is the InChIKey of (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate?
The InChIKey is SYBUSVWSRAYSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)12(3)8-11-4-6-13(12,7-5-11)16-10(2)15/h4,6,11H,5,7-8H2,1-3H3.
What are the key properties of (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate?
(6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate has a molecular weight of 222.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-6-methyl-1-bicyclo[2.2.2]oct-2-enyl) acetate is sourced from PubChem (CID 21280579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).