8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one

C11H18O — CID 572947

IUPAC8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
SMILESCC12CCCCC(=O)C1CCC2
InChIInChI=1S/C11H18O/c1-11-7-3-2-6-10(12)9(11)5-4-8-11/h9H,2-8H2,1H3
InChIKeyNXZBFZHTKMMBPY-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.94
Rot. Bonds

About 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one

8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one (PubChem CID 572947) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one.

Molecular Properties

Compound Name8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
PubChem CID572947
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
SMILESCC12CCCCC(=O)C1CCC2
InChIInChI=1S/C11H18O/c1-11-7-3-2-6-10(12)9(11)5-4-8-11/h9H,2-8H2,1H3
InChIKeyNXZBFZHTKMMBPY-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The IUPAC name of 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one (CID 572947) is 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one.
What is the SMILES notation for 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The canonical SMILES for 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one is CC12CCCCC(=O)C1CCC2.
What is the InChIKey of 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The InChIKey is NXZBFZHTKMMBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-11-7-3-2-6-10(12)9(11)5-4-8-11/h9H,2-8H2,1H3.
What are the key properties of 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one has a molecular weight of 166.26 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one is sourced from PubChem (CID 572947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).