1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene

C26H46 — CID 21339600

IUPAC1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCCC1C(C)CC2CC(C3CC4CC(C(C)C)CC4C3)CC21
InChIInChI=1S/C26H46/c1-5-6-7-8-9-25-18(4)10-24-15-23(16-26(24)25)22-13-20-11-19(17(2)3)12-21(20)14-22/h17-26H,5-16H2,1-4H3
InChIKeyJKXOFRHYTRYRKH-UHFFFAOYSA-N
MW358.65 g/mol
LogP7.96
Rot. Bonds7

About 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene

1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 21339600) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID21339600
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCCC1C(C)CC2CC(C3CC4CC(C(C)C)CC4C3)CC21
InChIInChI=1S/C26H46/c1-5-6-7-8-9-25-18(4)10-24-15-23(16-26(24)25)22-13-20-11-19(17(2)3)12-21(20)14-22/h17-26H,5-16H2,1-4H3
InChIKeyJKXOFRHYTRYRKH-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.65
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 21339600) is 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCCCCC1C(C)CC2CC(C3CC4CC(C(C)C)CC4C3)CC21.
What is the InChIKey of 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is JKXOFRHYTRYRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46/c1-5-6-7-8-9-25-18(4)10-24-15-23(16-26(24)25)22-13-20-11-19(17(2)3)12-21(20)14-22/h17-26H,5-16H2,1-4H3.
What are the key properties of 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 358.65 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-5-(5-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 21339600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).