8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one

C11H16O — CID 85377373

IUPAC8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one
SMILESCC12CC=CCCC1CCC2=O
InChIInChI=1S/C11H16O/c1-11-8-4-2-3-5-9(11)6-7-10(11)12/h2,4,9H,3,5-8H2,1H3
InChIKeyWVFOBFKTTHAGIP-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds

About 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one

8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one (PubChem CID 85377373) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one.

Molecular Properties

Compound Name8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one
PubChem CID85377373
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one
SMILESCC12CC=CCCC1CCC2=O
InChIInChI=1S/C11H16O/c1-11-8-4-2-3-5-9(11)6-7-10(11)12/h2,4,9H,3,5-8H2,1H3
InChIKeyWVFOBFKTTHAGIP-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

S-tert-butyl (3aR,5Z,9R,9aR)-3a-methyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carbothioate
CID 53381640
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 155350146
(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
CID 130905831
(5S,8S,10S,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-2,17-dione
CID 134933776
(1R,2S,6Z,10R,11S,15S)-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-6-ene-5,14-dione
CID 102029898
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
5-(2-ethyl-4-oxocyclohex-2-en-1-yl)-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one
CID 71189932
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(8R,9S,10R,13S,14S)-10,13-dimethyl-6,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 57032945

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one?
The IUPAC name of 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one (CID 85377373) is 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one.
What is the SMILES notation for 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one?
The canonical SMILES for 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one is CC12CC=CCCC1CCC2=O.
What is the InChIKey of 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one?
The InChIKey is WVFOBFKTTHAGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-11-8-4-2-3-5-9(11)6-7-10(11)12/h2,4,9H,3,5-8H2,1H3.
What are the key properties of 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one?
8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one is sourced from PubChem (CID 85377373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).