1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate

C14H20O2 — CID 13113850

IUPAC1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate
SMILESCC(=O)OC12C=CC(=CC1)CCCCCC2
InChIInChI=1S/C14H20O2/c1-12(15)16-14-9-5-3-2-4-6-13(7-10-14)8-11-14/h7-8,10H,2-6,9,11H2,1H3
InChIKeyNOKUBVCIICSFGR-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.53
Rot. Bonds1

About 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate

1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate (PubChem CID 13113850) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate.

Molecular Properties

Compound Name1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate
PubChem CID13113850
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate
SMILESCC(=O)OC12C=CC(=CC1)CCCCCC2
InChIInChI=1S/C14H20O2/c1-12(15)16-14-9-5-3-2-4-6-13(7-10-14)8-11-14/h7-8,10H,2-6,9,11H2,1H3
InChIKeyNOKUBVCIICSFGR-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate?
The IUPAC name of 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate (CID 13113850) is 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate.
What is the SMILES notation for 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate?
The canonical SMILES for 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate is CC(=O)OC12C=CC(=CC1)CCCCCC2.
What is the InChIKey of 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate?
The InChIKey is NOKUBVCIICSFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-12(15)16-14-9-5-3-2-4-6-13(7-10-14)8-11-14/h7-8,10H,2-6,9,11H2,1H3.
What are the key properties of 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate?
1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate has a molecular weight of 220.31 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate is sourced from PubChem (CID 13113850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).