5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one

C17H28O3 — CID 13420667

IUPAC5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one
SMILESCOC(CC(=O)CCC1CCCC2=CCCCC21)OC
InChIInChI=1S/C17H28O3/c1-19-17(20-2)12-15(18)11-10-14-8-5-7-13-6-3-4-9-16(13)14/h6,14,16-17H,3-5,7-12H2,1-2H3
InChIKeyASIOTXOIWUUOKZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.87
Rot. Bonds7

About 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one

5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one (PubChem CID 13420667) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one.

Molecular Properties

Compound Name5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one
PubChem CID13420667
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one
SMILESCOC(CC(=O)CCC1CCCC2=CCCCC21)OC
InChIInChI=1S/C17H28O3/c1-19-17(20-2)12-15(18)11-10-14-8-5-7-13-6-3-4-9-16(13)14/h6,14,16-17H,3-5,7-12H2,1-2H3
InChIKeyASIOTXOIWUUOKZ-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one?
The IUPAC name of 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one (CID 13420667) is 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one.
What is the SMILES notation for 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one?
The canonical SMILES for 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one is COC(CC(=O)CCC1CCCC2=CCCCC21)OC.
What is the InChIKey of 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one?
The InChIKey is ASIOTXOIWUUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-19-17(20-2)12-15(18)11-10-14-8-5-7-13-6-3-4-9-16(13)14/h6,14,16-17H,3-5,7-12H2,1-2H3.
What are the key properties of 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one?
5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one has a molecular weight of 280.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)-1,1-dimethoxypentan-3-one is sourced from PubChem (CID 13420667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).