1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone

C13H20O — CID 20659560

IUPAC1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone
SMILESCC(=O)C1CC=C2CCCCCC2C1
InChIInChI=1S/C13H20O/c1-10(14)12-8-7-11-5-3-2-4-6-13(11)9-12/h7,12-13H,2-6,8-9H2,1H3
InChIKeyTZQVUFJPYPOXTL-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds1

About 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone

1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone (PubChem CID 20659560) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone
PubChem CID20659560
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone
SMILESCC(=O)C1CC=C2CCCCCC2C1
InChIInChI=1S/C13H20O/c1-10(14)12-8-7-11-5-3-2-4-6-13(11)9-12/h7,12-13H,2-6,8-9H2,1H3
InChIKeyTZQVUFJPYPOXTL-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone?
The IUPAC name of 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone (CID 20659560) is 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone.
What is the SMILES notation for 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone?
The canonical SMILES for 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone is CC(=O)C1CC=C2CCCCCC2C1.
What is the InChIKey of 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone?
The InChIKey is TZQVUFJPYPOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-10(14)12-8-7-11-5-3-2-4-6-13(11)9-12/h7,12-13H,2-6,8-9H2,1H3.
What are the key properties of 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone?
1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone has a molecular weight of 192.30 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone is sourced from PubChem (CID 20659560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).