1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone

C12H16O — CID 130030853

IUPAC1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone
SMILESCC(=O)C1=CC2=CCCCC2CC1
InChIInChI=1S/C12H16O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h5,8,10H,2-4,6-7H2,1H3
InChIKeyAQYXLPLOSHXHEI-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds1

About 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone

1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone (PubChem CID 130030853) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone
PubChem CID130030853
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone
SMILESCC(=O)C1=CC2=CCCCC2CC1
InChIInChI=1S/C12H16O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h5,8,10H,2-4,6-7H2,1H3
InChIKeyAQYXLPLOSHXHEI-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

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Related Compounds

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4-acetylcyclohex-3-ene-1-carbaldehyde
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2-acetyl-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one
CID 67197067
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CID 145222882
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CID 153373666
1-(3-methylcyclohexen-1-yl)ethanone
CID 12567210
1-(6-fluoro-2,3-dihydropyridin-4-yl)ethanone
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CID 158914895
1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone
CID 143754731
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone (CID 130030853) is 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone is CC(=O)C1=CC2=CCCCC2CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone?
The InChIKey is AQYXLPLOSHXHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h5,8,10H,2-4,6-7H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone?
1-(3,4,4a,5,6,7-hexahydronaphthalen-2-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-(3,4,4a,5,6,7-hexahydronaphthalen-2-yl)ethanone is sourced from PubChem (CID 130030853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).