1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate

C12H18O2 — CID 539828

IUPAC1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate
SMILESCC(=O)OC1=C2CCCC2CCCC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-8-3-2-5-10-6-4-7-11(10)12/h10H,2-8H2,1H3
InChIKeyIGKHSWXBVNMNOV-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.18
Rot. Bonds1

About 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate

1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate (PubChem CID 539828) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate.

Molecular Properties

Compound Name1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate
PubChem CID539828
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate
SMILESCC(=O)OC1=C2CCCC2CCCC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-8-3-2-5-10-6-4-7-11(10)12/h10H,2-8H2,1H3
InChIKeyIGKHSWXBVNMNOV-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate?
The IUPAC name of 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate (CID 539828) is 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate.
What is the SMILES notation for 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate?
The canonical SMILES for 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate is CC(=O)OC1=C2CCCC2CCCC1.
What is the InChIKey of 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate?
The InChIKey is IGKHSWXBVNMNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)14-12-8-3-2-5-10-6-4-7-11(10)12/h10H,2-8H2,1H3.
What are the key properties of 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate?
1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate is sourced from PubChem (CID 539828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).