1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene

C22H40 — CID 167642052

IUPAC1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene
SMILESCC(C)(C)C1CC=CCC1.CC(C)(C)C1CCC2CCCC21
InChIInChI=1S/C12H22.C10H18/c1-12(2,3)11-8-7-9-5-4-6-10(9)11;1-10(2,3)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3;4-5,9H,6-8H2,1-3H3
InChIKeyPHLVBIWMCXJFGJ-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.25
Rot. Bonds

About 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene

1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene (PubChem CID 167642052) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene.

Molecular Properties

Compound Name1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene
PubChem CID167642052
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene
SMILESCC(C)(C)C1CC=CCC1.CC(C)(C)C1CCC2CCCC21
InChIInChI=1S/C12H22.C10H18/c1-12(2,3)11-8-7-9-5-4-6-10(9)11;1-10(2,3)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3;4-5,9H,6-8H2,1-3H3
InChIKeyPHLVBIWMCXJFGJ-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.25
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-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene?
The IUPAC name of 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene (CID 167642052) is 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene.
What is the SMILES notation for 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene?
The canonical SMILES for 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene is CC(C)(C)C1CC=CCC1.CC(C)(C)C1CCC2CCCC21.
What is the InChIKey of 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene?
The InChIKey is PHLVBIWMCXJFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C10H18/c1-12(2,3)11-8-7-9-5-4-6-10(9)11;1-10(2,3)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3;4-5,9H,6-8H2,1-3H3.
What are the key properties of 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene?
1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene has a molecular weight of 304.56 g/mol, XLogP of 7.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene is sourced from PubChem (CID 167642052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).