1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid

C177H270F3N9O9 — CID 160669831

About 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid

1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid (PubChem CID 160669831) has the molecular formula C177H270F3N9O9 and a molecular weight of 2725.15 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid
• PubChem CID: 160669831
• Molecular Formula: C177H270F3N9O9
• Molecular Weight: 2725.15 g/mol
• Exact Mass: 2723.09
• IUPAC Name: 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid
• SMILES: CC(C)(C)n1ccc(-c2ccccc2)n1.CC(C)CCC(C)(C)C.CC(C)CCC(C)(C)C(=O)O.CC(C)CCc1ccccc1.CC(C)COc1ccn(C(C)(C)C)n1.CC(C)Cc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc(CN2CCOCC2)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cnc(C(C)C)nc1.CCOc1cccc(C(C)C)c1.CCc1cccc(C(C)C)c1.COCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C14H21NO.C13H16N2.C13H20.C12H16O2.C12H18O.C11H20N2O.C11H17N.2C11H16O.2C11H16.C10H16N2.C10H14.C9H10F3N.C9H18O2.C9H20/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-13(2,3)15-10-9-12(14-15)11-7-5-4-6-8-11;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(2)10-4-5-11-12(8-10)14-7-3-6-13-11;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-9(2)8-14-10-6-7-13(12-10)11(3,4)5;1-9(2)10-6-5-7-11(8-10)12(3)4;1-9(2)11-6-4-10(5-7-11)8-12-3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-10(2)8-9-11-6-4-3-5-7-11;1-4-10-6-5-7-11(8-10)9(2)3;1-7(2)9-5-11-10(8(3)4)12-6-9;1-9(2)8-10-6-4-3-5-7-10;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)5-6-9(3,4)8(10)11;1-8(2)6-7-9(3,4)5/h3-5,10,12H,6-9,11H2,1-2H3;4-10H,1-3H3;6-10H,1-5H3;4-5,8-9H,3,6-7H2,1-2H3;5-10H,1-4H3;6-7,9H,8H2,1-5H3;5-9H,1-4H3;4-7,9H,8H2,1-3H3;5-9H,4H2,1-3H3;3-7,10H,8-9H2,1-2H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;3-6H,1-2H3;7H,5-6H2,1-4H3,(H,10,11);8H,6-7H2,1-5H3
• InChIKey: RMTZCACCZXEKTI-UHFFFAOYSA-N
• XLogP: 49.82
• TPSA: 182.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.15
LogP ≤ 5	49.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid?

The IUPAC name of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid (CID 160669831) is 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid.

What is the SMILES notation for 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid?

The canonical SMILES for 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid is CC(C)(C)n1ccc(-c2ccccc2)n1.CC(C)CCC(C)(C)C.CC(C)CCC(C)(C)C(=O)O.CC(C)CCc1ccccc1.CC(C)COc1ccn(C(C)(C)C)n1.CC(C)Cc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc(CN2CCOCC2)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cnc(C(C)C)nc1.CCOc1cccc(C(C)C)c1.CCc1cccc(C(C)C)c1.COCc1ccc(C(C)C)cc1.

What is the InChIKey of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid?

The InChIKey is RMTZCACCZXEKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H16N2.C13H20.C12H16O2.C12H18O.C11H20N2O.C11H17N.2C11H16O.2C11H16.C10H16N2.C10H14.C9H10F3N.C9H18O2.C9H20/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-13(2,3)15-10-9-12(14-15)11-7-5-4-6-8-11;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(2)10-4-5-11-12(8-10)14-7-3-6-13-11;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-9(2)8-14-10-6-7-13(12-10)11(3,4)5;1-9(2)10-6-5-7-11(8-10)12(3)4;1-9(2)11-6-4-10(5-7-11)8-12-3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-10(2)8-9-11-6-4-3-5-7-11;1-4-10-6-5-7-11(8-10)9(2)3;1-7(2)9-5-11-10(8(3)4)12-6-9;1-9(2)8-10-6-4-3-5-7-10;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)5-6-9(3,4)8(10)11;1-8(2)6-7-9(3,4)5/h3-5,10,12H,6-9,11H2,1-2H3;4-10H,1-3H3;6-10H,1-5H3;4-5,8-9H,3,6-7H2,1-2H3;5-10H,1-4H3;6-7,9H,8H2,1-5H3;5-9H,1-4H3;4-7,9H,8H2,1-3H3;5-9H,4H2,1-3H3;3-7,10H,8-9H2,1-2H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;3-6H,1-2H3;7H,5-6H2,1-4H3,(H,10,11);8H,6-7H2,1-5H3.

What are the key properties of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid?

1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid has a molecular weight of 2725.15 g/mol, XLogP of 49.82, 36 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,5-trimethylhexane;2,2,5-trimethylhexanoic acid is sourced from PubChem (CID 160669831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).