3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one

C11H18O — CID 557031

IUPAC3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESCC12CCCC1CCCCC2=O
InChIInChI=1S/C11H18O/c1-11-8-4-6-9(11)5-2-3-7-10(11)12/h9H,2-8H2,1H3
InChIKeyLPDMHSMXAWSDBI-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.94
Rot. Bonds

About 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one

3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 557031) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID557031
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESCC12CCCC1CCCCC2=O
InChIInChI=1S/C11H18O/c1-11-8-4-6-9(11)5-2-3-7-10(11)12/h9H,2-8H2,1H3
InChIKeyLPDMHSMXAWSDBI-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 13215924
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10584052
3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one
CID 130031618
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 67848050
8a-methyl-2,3,4,4a,5,6,7,8-octahydroisoquinolin-1-one
CID 59871614
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475
(NE)-N-[(3aS,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hydroxylamine
CID 134892693
(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
CID 21160609

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (CID 557031) is 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is CC12CCCC1CCCCC2=O.
What is the InChIKey of 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is LPDMHSMXAWSDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-11-8-4-6-9(11)5-2-3-7-10(11)12/h9H,2-8H2,1H3.
What are the key properties of 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one has a molecular weight of 166.26 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 557031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).