5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C19H36 — CID 535091

IUPAC5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCCCCCC1CC2CCCC2CC1CCCC
InChIInChI=1S/C19H36/c1-3-5-7-8-11-17-15-19-13-9-12-18(19)14-16(17)10-6-4-2/h16-19H,3-15H2,1-2H3
InChIKeyAZGPNRBWIVZVPD-UHFFFAOYSA-N
MW264.50 g/mol
LogP6.59
Rot. Bonds8

About 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 535091) has the molecular formula C19H36 and a molecular weight of 264.50 g/mol. Its IUPAC name is 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID535091
Molecular FormulaC19H36
Molecular Weight264.50 g/mol
Exact Mass264.28
IUPAC Name5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCCCCCC1CC2CCCC2CC1CCCC
InChIInChI=1S/C19H36/c1-3-5-7-8-11-17-15-19-13-9-12-18(19)14-16(17)10-6-4-2/h16-19H,3-15H2,1-2H3
InChIKeyAZGPNRBWIVZVPD-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.50
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 535091) is 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CCCCCCC1CC2CCCC2CC1CCCC.
What is the InChIKey of 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is AZGPNRBWIVZVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36/c1-3-5-7-8-11-17-15-19-13-9-12-18(19)14-16(17)10-6-4-2/h16-19H,3-15H2,1-2H3.
What are the key properties of 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 264.50 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-hexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 535091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).