(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one

C11H16O — CID 121224258

IUPAC(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESC[C@@]12CCCC=C1C(=O)CCC2
InChIInChI=1S/C11H16O/c1-11-7-3-2-5-9(11)10(12)6-4-8-11/h5H,2-4,6-8H2,1H3/t11-/m0/s1
InChIKeyDMVOCXFFCHHZQQ-NSHDSACASA-N
MW164.25 g/mol
LogP2.86
Rot. Bonds

About (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one

(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one (PubChem CID 121224258) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
PubChem CID121224258
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESC[C@@]12CCCC=C1C(=O)CCC2
InChIInChI=1S/C11H16O/c1-11-7-3-2-5-9(11)10(12)6-4-8-11/h5H,2-4,6-8H2,1H3/t11-/m0/s1
InChIKeyDMVOCXFFCHHZQQ-NSHDSACASA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one
CID 102096032
3a-methyl-3,4,5,6-tetrahydro-1H-indol-2-one
CID 11182698
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
(2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal
CID 102463347
(1R,8S)-7,7,8-trimethyltricyclo[6.3.1.01,6]dodec-5-en-9-one
CID 10798879
2-(ditert-butylamino)cyclohex-2-en-1-one
CID 59979799
1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol
CID 143680898
3,4-dihydro-2H-pyran-6-yl-(1-methylcyclohexyl)methanone
CID 106829748
2-chlorocyclohex-2-en-1-one
CID 10866369
4a-methyl-3,4-dihydro-2H-thioxanthen-1-one
CID 86252157
(1S,5aS)-1-amino-5a-methyl-9-methylidene-3,4,5,6,7,8-hexahydro-2H-heptalen-1-ol
CID 170070651
(2E)-2-ethylidene-3,3-dimethylcyclohexan-1-one
CID 24976474

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one (CID 121224258) is (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one is C[C@@]12CCCC=C1C(=O)CCC2.
What is the InChIKey of (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is DMVOCXFFCHHZQQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O/c1-11-7-3-2-5-9(11)10(12)6-4-8-11/h5H,2-4,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 121224258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).