3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene

C53H86 — CID 173405943

About 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene

3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene (PubChem CID 173405943) has the molecular formula C53H86 and a molecular weight of 723.27 g/mol. Its IUPAC name is 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene.

Molecular Properties

• Compound Name: 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene
• PubChem CID: 173405943
• Molecular Formula: C53H86
• Molecular Weight: 723.27 g/mol
• Exact Mass: 722.67
• IUPAC Name: 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene
• SMILES: CCCC1CCC(C(C)C2CCC(C(C)C(C)c3ccccc3)CC2)CC1.CCCC1CCC(C(C)C2CCC(C(C)Cc3ccccc3)CC2)CC1
• InChI: InChI=1S/C27H44.C26H42/c1-5-9-23-12-14-26(15-13-23)22(4)27-18-16-25(17-19-27)21(3)20(2)24-10-7-6-8-11-24;1-4-8-22-11-13-25(14-12-22)21(3)26-17-15-24(16-18-26)20(2)19-23-9-6-5-7-10-23/h6-8,10-11,20-23,25-27H,5,9,12-19H2,1-4H3;5-7,9-10,20-22,24-26H,4,8,11-19H2,1-3H3
• InChIKey: QQLIBGSMGOANTE-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.27
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene?

The IUPAC name of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene (CID 173405943) is 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene.

What is the SMILES notation for 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene?

The canonical SMILES for 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene is CCCC1CCC(C(C)C2CCC(C(C)C(C)c3ccccc3)CC2)CC1.CCCC1CCC(C(C)C2CCC(C(C)Cc3ccccc3)CC2)CC1.

What is the InChIKey of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene?

The InChIKey is QQLIBGSMGOANTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44.C26H42/c1-5-9-23-12-14-26(15-13-23)22(4)27-18-16-25(17-19-27)21(3)20(2)24-10-7-6-8-11-24;1-4-8-22-11-13-25(14-12-22)21(3)26-17-15-24(16-18-26)20(2)19-23-9-6-5-7-10-23/h6-8,10-11,20-23,25-27H,5,9,12-19H2,1-4H3;5-7,9-10,20-22,24-26H,4,8,11-19H2,1-3H3.

What are the key properties of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene?

3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene has a molecular weight of 723.27 g/mol, XLogP of 16.39, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene is sourced from PubChem (CID 173405943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).