5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene

C12H20 — CID 91284791

IUPAC5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene
SMILESCCC1CCCC2CC=CC2C1
InChIInChI=1S/C12H20/c1-2-10-5-3-6-11-7-4-8-12(11)9-10/h4,8,10-12H,2-3,5-7,9H2,1H3
InChIKeyGNFHGXMIRUMIHZ-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.78
Rot. Bonds1

About 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene

5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene (PubChem CID 91284791) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene.

Molecular Properties

Compound Name5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene
PubChem CID91284791
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene
SMILESCCC1CCCC2CC=CC2C1
InChIInChI=1S/C12H20/c1-2-10-5-3-6-11-7-4-8-12(11)9-10/h4,8,10-12H,2-3,5-7,9H2,1H3
InChIKeyGNFHGXMIRUMIHZ-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.78
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 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene?
The IUPAC name of 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene (CID 91284791) is 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene.
What is the SMILES notation for 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene?
The canonical SMILES for 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene is CCC1CCCC2CC=CC2C1.
What is the InChIKey of 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene?
The InChIKey is GNFHGXMIRUMIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-2-10-5-3-6-11-7-4-8-12(11)9-10/h4,8,10-12H,2-3,5-7,9H2,1H3.
What are the key properties of 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene?
5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene has a molecular weight of 164.29 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3a,4,5,6,7,8,8a-octahydroazulene is sourced from PubChem (CID 91284791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).