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

C10H14O — CID 141162537

IUPAC1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone
SMILESCC(=O)C1CC2=CCCC2C1
InChIInChI=1S/C10H14O/c1-7(11)10-5-8-3-2-4-9(8)6-10/h3,9-10H,2,4-6H2,1H3
InChIKeyZDIZSLJAUVWITA-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.32
Rot. Bonds1

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

1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone (PubChem CID 141162537) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone
PubChem CID141162537
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone
SMILESCC(=O)C1CC2=CCCC2C1
InChIInChI=1S/C10H14O/c1-7(11)10-5-8-3-2-4-9(8)6-10/h3,9-10H,2,4-6H2,1H3
InChIKeyZDIZSLJAUVWITA-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.32
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-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone?
The IUPAC name of 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone (CID 141162537) is 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone?
The canonical SMILES for 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone is CC(=O)C1CC2=CCCC2C1.
What is the InChIKey of 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone?
The InChIKey is ZDIZSLJAUVWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-7(11)10-5-8-3-2-4-9(8)6-10/h3,9-10H,2,4-6H2,1H3.
What are the key properties of 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone?
1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone has a molecular weight of 150.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,5-hexahydropentalen-2-yl)ethanone is sourced from PubChem (CID 141162537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).