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

C13H20O2 — CID 4193505

IUPAC8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESCC(=O)C1CCCC(=O)C2CCC(C)C12
InChIInChI=1S/C13H20O2/c1-8-6-7-11-12(15)5-3-4-10(9(2)14)13(8)11/h8,10-11,13H,3-7H2,1-2H3
InChIKeyFVYBONJZCMSLFD-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.61
Rot. Bonds1

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

8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (PubChem CID 4193505) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.

Molecular Properties

Compound Name8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
PubChem CID4193505
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
SMILESCC(=O)C1CCCC(=O)C2CCC(C)C12
InChIInChI=1S/C13H20O2/c1-8-6-7-11-12(15)5-3-4-10(9(2)14)13(8)11/h8,10-11,13H,3-7H2,1-2H3
InChIKeyFVYBONJZCMSLFD-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one with MolForge

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Related Compounds

(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
CID 22298152
1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone
CID 70178194
2-(3,4-dimethylcyclohexyl)cyclopentan-1-one
CID 64737860
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
2-acetylcycloheptane-1,3-dione
CID 15535129
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037
trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid
CID 10773514
trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one
CID 71383809
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
methyl (2S)-2-methyl-5-oxocyclooctane-1-carboxylate
CID 101379896

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The IUPAC name of 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one (CID 4193505) is 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one.
What is the SMILES notation for 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The canonical SMILES for 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is CC(=O)C1CCCC(=O)C2CCC(C)C12.
What is the InChIKey of 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
The InChIKey is FVYBONJZCMSLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-6-7-11-12(15)5-3-4-10(9(2)14)13(8)11/h8,10-11,13H,3-7H2,1-2H3.
What are the key properties of 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one?
8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one has a molecular weight of 208.30 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one is sourced from PubChem (CID 4193505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).