8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one

C11H16O — CID 577910

IUPAC8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
SMILESCC12CCCCCC1=CC(=O)C2
InChIInChI=1S/C11H16O/c1-11-6-4-2-3-5-9(11)7-10(12)8-11/h7H,2-6,8H2,1H3
InChIKeyVKLUQIHDWABKNX-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.86
Rot. Bonds

About 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one

8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one (PubChem CID 577910) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one.

Molecular Properties

Compound Name8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
PubChem CID577910
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
SMILESCC12CCCCCC1=CC(=O)C2
InChIInChI=1S/C11H16O/c1-11-6-4-2-3-5-9(11)7-10(12)8-11/h7H,2-6,8H2,1H3
InChIKeyVKLUQIHDWABKNX-UHFFFAOYSA-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 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-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

(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
lithium (4aS)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-olate
CID 23673942
2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
CID 101229953
3-(1-hydroxycyclopentyl)-5,5-dimethylcyclohex-2-en-1-one
CID 139254963
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
N-[(E)-[(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]amino]-N-methylmethanamine
CID 11264232
N-cyclohexyl-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-amine
CID 134905769
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one?
The IUPAC name of 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one (CID 577910) is 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one.
What is the SMILES notation for 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one?
The canonical SMILES for 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one is CC12CCCCCC1=CC(=O)C2.
What is the InChIKey of 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one?
The InChIKey is VKLUQIHDWABKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-11-6-4-2-3-5-9(11)7-10(12)8-11/h7H,2-6,8H2,1H3.
What are the key properties of 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one?
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-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 8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one is sourced from PubChem (CID 577910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).