6-ethyl-1,2,3,3a,4,6a-hexahydropentalene

C10H16 — CID 23282973

IUPAC6-ethyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCC1=CCC2CCCC12
InChIInChI=1S/C10H16/c1-2-8-6-7-9-4-3-5-10(8)9/h6,9-10H,2-5,7H2,1H3
InChIKeyVYMOARJZRJPESH-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.14
Rot. Bonds1

About 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene

6-ethyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 23282973) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name6-ethyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID23282973
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name6-ethyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCC1=CCC2CCCC12
InChIInChI=1S/C10H16/c1-2-8-6-7-9-4-3-5-10(8)9/h6,9-10H,2-5,7H2,1H3
InChIKeyVYMOARJZRJPESH-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.14
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 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene (CID 23282973) is 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene is CCC1=CCC2CCCC12.
What is the InChIKey of 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is VYMOARJZRJPESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-2-8-6-7-9-4-3-5-10(8)9/h6,9-10H,2-5,7H2,1H3.
What are the key properties of 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene?
6-ethyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 136.24 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 23282973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).