8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one

C13H22O3 — CID 15442350

IUPAC8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
SMILESCOCCOC12CCCCC(=O)C1CCC2
InChIInChI=1S/C13H22O3/c1-15-9-10-16-13-7-3-2-6-12(14)11(13)5-4-8-13/h11H,2-10H2,1H3
InChIKeyDUHXNSMJIYGCFP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.33
Rot. Bonds4

About 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one

8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one (PubChem CID 15442350) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one.

Molecular Properties

Compound Name8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
PubChem CID15442350
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
SMILESCOCCOC12CCCCC(=O)C1CCC2
InChIInChI=1S/C13H22O3/c1-15-9-10-16-13-7-3-2-6-12(14)11(13)5-4-8-13/h11H,2-10H2,1H3
InChIKeyDUHXNSMJIYGCFP-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The IUPAC name of 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one (CID 15442350) is 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one.
What is the SMILES notation for 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The canonical SMILES for 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one is COCCOC12CCCCC(=O)C1CCC2.
What is the InChIKey of 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The InChIKey is DUHXNSMJIYGCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-15-9-10-16-13-7-3-2-6-12(14)11(13)5-4-8-13/h11H,2-10H2,1H3.
What are the key properties of 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(2-methoxyethoxy)-1,2,3,3a,5,6,7,8-octahydroazulen-4-one is sourced from PubChem (CID 15442350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).