1,2,3,3a,4,5-hexahydropentalene

C8H12 — CID 13058233

IUPAC1,2,3,3a,4,5-hexahydropentalene
SMILESC1=C2CCCC2CC1
InChIInChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h3,8H,1-2,4-6H2
InChIKeyWGGHTQJCLFQFTA-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.51
Rot. Bonds

About 1,2,3,3a,4,5-hexahydropentalene

1,2,3,3a,4,5-hexahydropentalene (PubChem CID 13058233) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydropentalene.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydropentalene
PubChem CID13058233
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1,2,3,3a,4,5-hexahydropentalene
SMILESC1=C2CCCC2CC1
InChIInChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h3,8H,1-2,4-6H2
InChIKeyWGGHTQJCLFQFTA-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,3,3a,4,5-hexahydropentalene?
The IUPAC name of 1,2,3,3a,4,5-hexahydropentalene (CID 13058233) is 1,2,3,3a,4,5-hexahydropentalene.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydropentalene?
The canonical SMILES for 1,2,3,3a,4,5-hexahydropentalene is C1=C2CCCC2CC1.
What is the InChIKey of 1,2,3,3a,4,5-hexahydropentalene?
The InChIKey is WGGHTQJCLFQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h3,8H,1-2,4-6H2.
What are the key properties of 1,2,3,3a,4,5-hexahydropentalene?
1,2,3,3a,4,5-hexahydropentalene has a molecular weight of 108.18 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydropentalene is sourced from PubChem (CID 13058233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).