1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)

C168H264F6N2O21S9-8 — CID 159955330

About 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)

1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate) (PubChem CID 159955330) has the molecular formula C168H264F6N2O21S9-8 and a molecular weight of 3050.54 g/mol. Its IUPAC name is 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate).

Molecular Properties

• Compound Name: 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)
• PubChem CID: 159955330
• Molecular Formula: C168H264F6N2O21S9-8
• Molecular Weight: 3050.54 g/mol
• Exact Mass: 3047.71
• IUPAC Name: 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)
• SMILES: CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCC(C)CCCCc1ccc(-c2ccco2)cc1C.CCC(C)CCCCc1ccc(-c2ncco2)cc1C.CCCCCCCc1ccc(-c2cc(C)cs2)cc1C.CCCCCCCc1ccc(C(F)(F)F)c(CC)c1.CCCCCCCc1ccc(OC2CCC(C)C2C)cc1.CCCCCCCc1ccc(OC2CCCC2)c(CC)c1.CCCCCCCc1cccc(-c2ccco2)c1.CCCCCCCc1ncc(C(F)(F)F)c(C)c1C
• InChI: InChI=1S/2C20H32O.C19H26O.C19H26S.C18H25NO.C17H22O.C16H23F3.C15H22F3N.8C3H8O2S/c1-4-5-6-7-8-9-18-11-13-19(14-12-18)21-20-15-10-16(2)17(20)3;1-3-5-6-7-8-11-17-14-15-20(18(4-2)16-17)21-19-12-9-10-13-19;1-4-15(2)8-5-6-9-17-11-12-18(14-16(17)3)19-10-7-13-20-19;1-4-5-6-7-8-9-17-10-11-18(13-16(17)3)19-12-15(2)14-20-19;1-4-14(2)7-5-6-8-16-9-10-17(13-15(16)3)18-19-11-12-20-18;1-2-3-4-5-6-9-15-10-7-11-16(14-15)17-12-8-13-18-17;1-3-5-6-7-8-9-13-10-11-15(16(17,18)19)14(4-2)12-13;1-4-5-6-7-8-9-14-12(3)11(2)13(10-19-14)15(16,17)18;8*1-3(2)6(4)5/h11-14,16-17,20H,4-10,15H2,1-3H3;14-16,19H,3-13H2,1-2H3;7,10-15H,4-6,8-9H2,1-3H3;10-14H,4-9H2,1-3H3;9-14H,4-8H2,1-3H3;7-8,10-14H,2-6,9H2,1H3;10-12H,3-9H2,1-2H3;10H,4-9H2,1-3H3;8*3H,1-2H3,(H,4,5)/p-8
• InChIKey: LLUKCFKJJSPKGN-UHFFFAOYSA-F
• XLogP: 48.73
• TPSA: 404.70 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 66
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3050.54
LogP ≤ 5	48.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)?

The IUPAC name of 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate) (CID 159955330) is 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate).

What is the SMILES notation for 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)?

The canonical SMILES for 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate) is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCC(C)CCCCc1ccc(-c2ccco2)cc1C.CCC(C)CCCCc1ccc(-c2ncco2)cc1C.CCCCCCCc1ccc(-c2cc(C)cs2)cc1C.CCCCCCCc1ccc(C(F)(F)F)c(CC)c1.CCCCCCCc1ccc(OC2CCC(C)C2C)cc1.CCCCCCCc1ccc(OC2CCCC2)c(CC)c1.CCCCCCCc1cccc(-c2ccco2)c1.CCCCCCCc1ncc(C(F)(F)F)c(C)c1C.

What is the InChIKey of 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)?

The InChIKey is LLUKCFKJJSPKGN-UHFFFAOYSA-F. The full InChI is InChI=1S/2C20H32O.C19H26O.C19H26S.C18H25NO.C17H22O.C16H23F3.C15H22F3N.8C3H8O2S/c1-4-5-6-7-8-9-18-11-13-19(14-12-18)21-20-15-10-16(2)17(20)3;1-3-5-6-7-8-11-17-14-15-20(18(4-2)16-17)21-19-12-9-10-13-19;1-4-15(2)8-5-6-9-17-11-12-18(14-16(17)3)19-10-7-13-20-19;1-4-5-6-7-8-9-17-10-11-18(13-16(17)3)19-12-15(2)14-20-19;1-4-14(2)7-5-6-8-16-9-10-17(13-15(16)3)18-19-11-12-20-18;1-2-3-4-5-6-9-15-10-7-11-16(14-15)17-12-8-13-18-17;1-3-5-6-7-8-9-13-10-11-15(16(17,18)19)14(4-2)12-13;1-4-5-6-7-8-9-14-12(3)11(2)13(10-19-14)15(16,17)18;8*1-3(2)6(4)5/h11-14,16-17,20H,4-10,15H2,1-3H3;14-16,19H,3-13H2,1-2H3;7,10-15H,4-6,8-9H2,1-3H3;10-14H,4-9H2,1-3H3;9-14H,4-8H2,1-3H3;7-8,10-14H,2-6,9H2,1H3;10-12H,3-9H2,1-2H3;10H,4-9H2,1-3H3;8*3H,1-2H3,(H,4,5)/p-8.

What are the key properties of 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate)?

1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate) has a molecular weight of 3050.54 g/mol, XLogP of 48.73, 66 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyloxy-2-ethyl-4-heptylbenzene;1-(2,3-dimethylcyclopentyl)oxy-4-heptylbenzene;2-ethyl-4-heptyl-1-(trifluoromethyl)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;2-(4-heptyl-3-methylphenyl)-4-methylthiophene;2-(3-heptylphenyl)furan;2-[3-methyl-4-(5-methylheptyl)phenyl]furan;2-[3-methyl-4-(5-methylheptyl)phenyl]-1,3-oxazole;octakis(propane-2-sulfinate) is sourced from PubChem (CID 159955330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).