1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone

C12H16O — CID 71319749

IUPAC1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone
SMILESCC(=O)C1=C2CCCC2CC=CC1
InChIInChI=1S/C12H16O/c1-9(13)11-7-3-2-5-10-6-4-8-12(10)11/h2-3,10H,4-8H2,1H3
InChIKeyZURVOEFRSDSIOP-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds1

About 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone

1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone (PubChem CID 71319749) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone
PubChem CID71319749
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone
SMILESCC(=O)C1=C2CCCC2CC=CC1
InChIInChI=1S/C12H16O/c1-9(13)11-7-3-2-5-10-6-4-8-12(10)11/h2-3,10H,4-8H2,1H3
InChIKeyZURVOEFRSDSIOP-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-propan-2-yl-2,3,3a,4-tetrahydro-1H-indene
CID 139711822
2,3,3a,4,5,6-hexahydropentalene-1-carboxamide
CID 45084304
1-(3-methylcyclohexen-1-yl)ethanone
CID 12567210
1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate
CID 539828
ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
CID 11521528
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate
CID 15880927
N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide
CID 10490303
4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one
CID 163741109
N'-hydroxy-2,3,5,6,7,7a-hexahydro-1H-indene-4-carboximidamide
CID 163839336
1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone
CID 130030853
1-(4-cyclohexyl-3-hydroxyphenyl)ethanone
CID 53423517

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone?
The IUPAC name of 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone (CID 71319749) is 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone?
The canonical SMILES for 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone is CC(=O)C1=C2CCCC2CC=CC1.
What is the InChIKey of 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone?
The InChIKey is ZURVOEFRSDSIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9(13)11-7-3-2-5-10-6-4-8-12(10)11/h2-3,10H,4-8H2,1H3.
What are the key properties of 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone?
1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone has a molecular weight of 176.26 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,8,8a-hexahydroazulen-4-yl)ethanone is sourced from PubChem (CID 71319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).