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

C11H18O — CID 24974614

IUPAC2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCC1CCC2CCCCC2C1=O
InChIInChI=1S/C11H18O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h8-10H,2-7H2,1H3
InChIKeyNVTZRZPOHXYPSP-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

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

2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 24974614) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID24974614
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCC1CCC2CCCCC2C1=O
InChIInChI=1S/C11H18O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h8-10H,2-7H2,1H3
InChIKeyNVTZRZPOHXYPSP-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 24974614) is 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is CC1CCC2CCCCC2C1=O.
What is the InChIKey of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is NVTZRZPOHXYPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h8-10H,2-7H2,1H3.
What are the key properties of 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 24974614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).