acetic acid;1-bicyclo[2.2.2]octanyl acetate

C12H20O4 — CID 70587796

IUPACacetic acid;1-bicyclo[2.2.2]octanyl acetate
SMILESCC(=O)O.CC(=O)OC12CCC(CC1)CC2
InChIInChI=1S/C10H16O2.C2H4O2/c1-8(11)12-10-5-2-9(3-6-10)4-7-10;1-2(3)4/h9H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyWKOSPBGUDAHTNF-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.36
Rot. Bonds1

About acetic acid;1-bicyclo[2.2.2]octanyl acetate

acetic acid;1-bicyclo[2.2.2]octanyl acetate (PubChem CID 70587796) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is acetic acid;1-bicyclo[2.2.2]octanyl acetate.

Molecular Properties

Compound Nameacetic acid;1-bicyclo[2.2.2]octanyl acetate
PubChem CID70587796
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameacetic acid;1-bicyclo[2.2.2]octanyl acetate
SMILESCC(=O)O.CC(=O)OC12CCC(CC1)CC2
InChIInChI=1S/C10H16O2.C2H4O2/c1-8(11)12-10-5-2-9(3-6-10)4-7-10;1-2(3)4/h9H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyWKOSPBGUDAHTNF-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-bicyclo[2.2.2]octanyl acetate?
The IUPAC name of acetic acid;1-bicyclo[2.2.2]octanyl acetate (CID 70587796) is acetic acid;1-bicyclo[2.2.2]octanyl acetate.
What is the SMILES notation for acetic acid;1-bicyclo[2.2.2]octanyl acetate?
The canonical SMILES for acetic acid;1-bicyclo[2.2.2]octanyl acetate is CC(=O)O.CC(=O)OC12CCC(CC1)CC2.
What is the InChIKey of acetic acid;1-bicyclo[2.2.2]octanyl acetate?
The InChIKey is WKOSPBGUDAHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C2H4O2/c1-8(11)12-10-5-2-9(3-6-10)4-7-10;1-2(3)4/h9H,2-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-bicyclo[2.2.2]octanyl acetate?
acetic acid;1-bicyclo[2.2.2]octanyl acetate has a molecular weight of 228.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-bicyclo[2.2.2]octanyl acetate is sourced from PubChem (CID 70587796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).