4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C12H18O — CID 102592779

IUPAC4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC=CC12CCCCC1C(=O)CCC2
InChIInChI=1S/C12H18O/c1-2-12-8-4-3-6-10(12)11(13)7-5-9-12/h2,10H,1,3-9H2
InChIKeyBAUWCSHTCHZYOS-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds1

About 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 102592779) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID102592779
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC=CC12CCCCC1C(=O)CCC2
InChIInChI=1S/C12H18O/c1-2-12-8-4-3-6-10(12)11(13)7-5-9-12/h2,10H,1,3-9H2
InChIKeyBAUWCSHTCHZYOS-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.10
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

4a-hydroxy-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 91357304
[1-[(1S)-2-oxocyclohexyl]cyclohexyl]azanium
CID 6945981
2-(1-aminocyclohexyl)cyclohexan-1-one
CID 2771860
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
8a-hydroxy-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
CID 10773424
(2R)-2-(1-ethylsulfanylcyclohexyl)cyclohexan-1-one
CID 139078634
2-ethenylcyclodecan-1-one
CID 12935863
(2R)-2-[(1R,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one
CID 124723974
(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one
CID 6545665
(10R)-10-methylspiro[4.5]decan-4-one
CID 130834325
2-(1-ethenylcyclohexyl)oxirane
CID 12634646

Frequently Asked Questions

What is the IUPAC name of 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 102592779) is 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C=CC12CCCCC1C(=O)CCC2.
What is the InChIKey of 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is BAUWCSHTCHZYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-12-8-4-3-6-10(12)11(13)7-5-9-12/h2,10H,1,3-9H2.
What are the key properties of 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 178.28 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-ethenyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 102592779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).