(1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate

C12H18O3 — CID 20558078

IUPAC(1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate
SMILESCC(=O)OC1CCCC2C(=O)CCC2C1
InChIInChI=1S/C12H18O3/c1-8(13)15-10-3-2-4-11-9(7-10)5-6-12(11)14/h9-11H,2-7H2,1H3
InChIKeyVAPIJWXAFODKCJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds1

About (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate

(1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate (PubChem CID 20558078) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate.

Molecular Properties

Compound Name(1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate
PubChem CID20558078
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate
SMILESCC(=O)OC1CCCC2C(=O)CCC2C1
InChIInChI=1S/C12H18O3/c1-8(13)15-10-3-2-4-11-9(7-10)5-6-12(11)14/h9-11H,2-7H2,1H3
InChIKeyVAPIJWXAFODKCJ-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate?
The IUPAC name of (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate (CID 20558078) is (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate.
What is the SMILES notation for (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate?
The canonical SMILES for (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate is CC(=O)OC1CCCC2C(=O)CCC2C1.
What is the InChIKey of (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate?
The InChIKey is VAPIJWXAFODKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)15-10-3-2-4-11-9(7-10)5-6-12(11)14/h9-11H,2-7H2,1H3.
What are the key properties of (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate?
(1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate is sourced from PubChem (CID 20558078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).