2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C23H44 — CID 163686361

IUPAC2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCCCCC(CCCC)CC1CC2CCC(CCC)CC2C1
InChIInChI=1S/C23H44/c1-4-7-9-12-20(11-8-5-2)15-21-17-22-14-13-19(10-6-3)16-23(22)18-21/h19-23H,4-18H2,1-3H3
InChIKeyJPFHJYNZBWIGCX-UHFFFAOYSA-N
MW320.61 g/mol
LogP8.01
Rot. Bonds11

About 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 163686361) has the molecular formula C23H44 and a molecular weight of 320.61 g/mol. Its IUPAC name is 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID163686361
Molecular FormulaC23H44
Molecular Weight320.61 g/mol
Exact Mass320.34
IUPAC Name2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCCCCC(CCCC)CC1CC2CCC(CCC)CC2C1
InChIInChI=1S/C23H44/c1-4-7-9-12-20(11-8-5-2)15-21-17-22-14-13-19(10-6-3)16-23(22)18-21/h19-23H,4-18H2,1-3H3
InChIKeyJPFHJYNZBWIGCX-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.61
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 163686361) is 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CCCCCC(CCCC)CC1CC2CCC(CCC)CC2C1.
What is the InChIKey of 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is JPFHJYNZBWIGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44/c1-4-7-9-12-20(11-8-5-2)15-21-17-22-14-13-19(10-6-3)16-23(22)18-21/h19-23H,4-18H2,1-3H3.
What are the key properties of 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 320.61 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylheptyl)-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 163686361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).