1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene

C176H284F6N14O6 — CID 160933297

About 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene

1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene (PubChem CID 160933297) has the molecular formula C176H284F6N14O6 and a molecular weight of 2806.29 g/mol. Its IUPAC name is 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene.

Molecular Properties

• Compound Name: 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene
• PubChem CID: 160933297
• Molecular Formula: C176H284F6N14O6
• Molecular Weight: 2806.29 g/mol
• Exact Mass: 2804.23
• IUPAC Name: 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene
• SMILES: C.C.C.C.C.C.C.C.C.CC(=O)N1CCC(C)CC1.CC12CCC(C)(CC1)CC2.CC1=CCN=C1.CC1CC(C)C1.CC1CC2(C1)CC(C)C2.CC1CC2CCCC2C1.CC1CCC(C)(C)CC1.CC1CCC2(CCC2)CC1.CC1CCN(C)CC1.CC1CC[C@H](C)C1.COc1ccc(C)cn1.C[C@H]1CCCNC1.Cc1cc(C(F)(F)F)ccn1.Cc1ccc(-n2ccnc2)cc1.Cc1ccc(C)cc1.Cc1ccc2c(c1)N=CC2.Cc1cccc(C(=O)O)c1.Cc1ccccc1OC=O.Cc1ccccn1.Cc1cccnc1.Cc1cncc(C(F)(F)F)c1.Cc1cncnc1
• InChI: InChI=1S/C10H10N2.2C10H18.C9H9N.2C9H16.C9H18.C8H15NO.2C8H8O2.C8H10.2C7H6F3N.C7H9NO.C7H15N.C7H14.C6H13N.2C6H7N.C6H12.C5H6N2.C5H7N.9CH4/c1-9-2-4-10(5-3-9)12-7-6-11-8-12;1-9-3-6-10(2,7-4-9)8-5-9;1-9-3-7-10(8-4-9)5-2-6-10;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-9(4-7)5-8(2)6-9;1-7-5-8-3-2-4-9(8)6-7;1-8-4-6-9(2,3)7-5-8;1-7-3-5-9(6-4-7)8(2)10;1-6-3-2-4-7(5-6)8(9)10;1-7-4-2-3-5-8(7)10-6-9;1-7-3-5-8(2)6-4-7;1-5-2-6(4-11-3-5)7(8,9)10;1-5-4-6(2-3-11-5)7(8,9)10;1-6-3-4-7(9-2)8-5-6;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6(2)4-5;1-5-2-6-4-7-3-5;1-5-2-3-6-4-5;;;;;;;;;/h2-8H,1H3;3-8H2,1-2H3;9H,2-8H2,1H3;2-3,5-6H,4H2,1H3;7-8H,3-6H2,1-2H3;7-9H,2-6H2,1H3;8H,4-7H2,1-3H3;7H,3-6H2,1-2H3;2-5H,1H3,(H,9,10);2-6H,1H3;3-6H,1-2H3;2*2-4H,1H3;3-5H,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;6-7H,2-5H2,1H3;2*2-5H,1H3;5-6H,3-4H2,1-2H3;2-4H,1H3;2,4H,3H2,1H3;9*1H4/t;;;;;;;;;;;;;;;6-,7?;6-;;;;;;;;;;;;;;/m...............00............../s1
• InChIKey: STNSZMIKAVYKJK-LCNONXNPSA-N
• XLogP: 50.22
• TPSA: 241.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2806.29
LogP ≤ 5	50.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene?

The IUPAC name of 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene (CID 160933297) is 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene.

What is the SMILES notation for 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene?

The canonical SMILES for 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene is C.C.C.C.C.C.C.C.C.CC(=O)N1CCC(C)CC1.CC12CCC(C)(CC1)CC2.CC1=CCN=C1.CC1CC(C)C1.CC1CC2(C1)CC(C)C2.CC1CC2CCCC2C1.CC1CCC(C)(C)CC1.CC1CCC2(CCC2)CC1.CC1CCN(C)CC1.CC1CC[C@H](C)C1.COc1ccc(C)cn1.C[C@H]1CCCNC1.Cc1cc(C(F)(F)F)ccn1.Cc1ccc(-n2ccnc2)cc1.Cc1ccc(C)cc1.Cc1ccc2c(c1)N=CC2.Cc1cccc(C(=O)O)c1.Cc1ccccc1OC=O.Cc1ccccn1.Cc1cccnc1.Cc1cncc(C(F)(F)F)c1.Cc1cncnc1.

What is the InChIKey of 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene?

The InChIKey is STNSZMIKAVYKJK-LCNONXNPSA-N. The full InChI is InChI=1S/C10H10N2.2C10H18.C9H9N.2C9H16.C9H18.C8H15NO.2C8H8O2.C8H10.2C7H6F3N.C7H9NO.C7H15N.C7H14.C6H13N.2C6H7N.C6H12.C5H6N2.C5H7N.9CH4/c1-9-2-4-10(5-3-9)12-7-6-11-8-12;1-9-3-6-10(2,7-4-9)8-5-9;1-9-3-7-10(8-4-9)5-2-6-10;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-9(4-7)5-8(2)6-9;1-7-5-8-3-2-4-9(8)6-7;1-8-4-6-9(2,3)7-5-8;1-7-3-5-9(6-4-7)8(2)10;1-6-3-2-4-7(5-6)8(9)10;1-7-4-2-3-5-8(7)10-6-9;1-7-3-5-8(2)6-4-7;1-5-2-6(4-11-3-5)7(8,9)10;1-5-4-6(2-3-11-5)7(8,9)10;1-6-3-4-7(9-2)8-5-6;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-6(2)4-5;1-5-2-6-4-7-3-5;1-5-2-3-6-4-5;;;;;;;;;/h2-8H,1H3;3-8H2,1-2H3;9H,2-8H2,1H3;2-3,5-6H,4H2,1H3;7-8H,3-6H2,1-2H3;7-9H,2-6H2,1H3;8H,4-7H2,1-3H3;7H,3-6H2,1-2H3;2-5H,1H3,(H,9,10);2-6H,1H3;3-6H,1-2H3;2*2-4H,1H3;3-5H,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;6-7H,2-5H2,1H3;2*2-5H,1H3;5-6H,3-4H2,1-2H3;2-4H,1H3;2,4H,3H2,1H3;9*1H4/t;;;;;;;;;;;;;;;6-,7?;6-;;;;;;;;;;;;;;/m...............00............../s1.

What are the key properties of 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene?

1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene has a molecular weight of 2806.29 g/mol, XLogP of 50.22, 5 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;(3S)-1,3-dimethylcyclopentane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;methane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;1-(4-methylpiperidin-1-yl)ethanone;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;4-methyl-2H-pyrrole;7-methylspiro[3.5]nonane;2-methyl-4-(trifluoromethyl)pyridine;3-methyl-5-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene is sourced from PubChem (CID 160933297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).