4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C13H22O — CID 23103000

IUPAC4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCCC1CCC(=O)C2C(C)CCCC12
InChIInChI=1S/C13H22O/c1-3-10-7-8-12(14)13-9(2)5-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3
InChIKeyBALKDOWGTGLWED-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.43
Rot. Bonds1

About 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 23103000) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID23103000
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCCC1CCC(=O)C2C(C)CCCC12
InChIInChI=1S/C13H22O/c1-3-10-7-8-12(14)13-9(2)5-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3
InChIKeyBALKDOWGTGLWED-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 23103000) is 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is CCC1CCC(=O)C2C(C)CCCC12.
What is the InChIKey of 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is BALKDOWGTGLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-3-10-7-8-12(14)13-9(2)5-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 23103000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).