2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane

C157H240N2O13 — CID 159488799

IUPAC2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane
SMILESCC(=O)N1CCc2cc(C(C)(C)C)ccc21.CC(=O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)CCO.CC(C)(C)NC(=O)C(c1ccccc1)c1ccccc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)C(C(C)C)C(C)(C)C.CC(C)CC(C)(C)C.CCC(CC)C(C)(C)C.CCOc1ccc(C(C)(C)C)cc1.COc1ccccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H21NO.C14H19NO.2C12H16O.C12H18O.3C11H14O2.C11H16O.C11H16.C11H24.C9H20.C8H18.C6H14O/c1-18(2,3)19-17(20)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(16)15-8-7-11-9-12(14(2,3)4)5-6-13(11)15;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-8(2)10(9(3)4)11(5,6)7;1-6-8(7-2)9(3,4)5;1-7(2)6-8(3,4)5;1-6(2,3)4-5-7/h4-13,16H,1-3H3,(H,19,20);5-6,9H,7-8H2,1-4H3;2*5-8H,1-4H3;6-9H,5H2,1-4H3;3*4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;8-10H,1-7H3;8H,6-7H2,1-5H3;7H,6H2,1-5H3;7H,4-5H2,1-3H3
InChIKeyLXXPZSMKIJKXGR-UHFFFAOYSA-N
MW2363.65 g/mol
LogP42.64
Rot. Bonds17

About 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane

2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane (PubChem CID 159488799) has the molecular formula C157H240N2O13 and a molecular weight of 2363.65 g/mol. Its IUPAC name is 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane.

Molecular Properties

Compound Name2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane
PubChem CID159488799
Molecular FormulaC157H240N2O13
Molecular Weight2363.65 g/mol
Exact Mass2361.82
IUPAC Name2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane
SMILESCC(=O)N1CCc2cc(C(C)(C)C)ccc21.CC(=O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)CCO.CC(C)(C)NC(=O)C(c1ccccc1)c1ccccc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)C(C(C)C)C(C)(C)C.CC(C)CC(C)(C)C.CCC(CC)C(C)(C)C.CCOc1ccc(C(C)(C)C)cc1.COc1ccccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H21NO.C14H19NO.2C12H16O.C12H18O.3C11H14O2.C11H16O.C11H16.C11H24.C9H20.C8H18.C6H14O/c1-18(2,3)19-17(20)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(16)15-8-7-11-9-12(14(2,3)4)5-6-13(11)15;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-8(2)10(9(3)4)11(5,6)7;1-6-8(7-2)9(3,4)5;1-7(2)6-8(3,4)5;1-6(2,3)4-5-7/h4-13,16H,1-3H3,(H,19,20);5-6,9H,7-8H2,1-4H3;2*5-8H,1-4H3;6-9H,5H2,1-4H3;3*4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;8-10H,1-7H3;8H,6-7H2,1-5H3;7H,6H2,1-5H3;7H,4-5H2,1-3H3
InChIKeyLXXPZSMKIJKXGR-UHFFFAOYSA-N
XLogP42.64
TPSA234.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002363.65
LogP ≤ 542.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane?
The IUPAC name of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane (CID 159488799) is 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane.
What is the SMILES notation for 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane?
The canonical SMILES for 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane is CC(=O)N1CCc2cc(C(C)(C)C)ccc21.CC(=O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)CCO.CC(C)(C)NC(=O)C(c1ccccc1)c1ccccc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)C(C(C)C)C(C)(C)C.CC(C)CC(C)(C)C.CCC(CC)C(C)(C)C.CCOc1ccc(C(C)(C)C)cc1.COc1ccccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane?
The InChIKey is LXXPZSMKIJKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO.C14H19NO.2C12H16O.C12H18O.3C11H14O2.C11H16O.C11H16.C11H24.C9H20.C8H18.C6H14O/c1-18(2,3)19-17(20)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(16)15-8-7-11-9-12(14(2,3)4)5-6-13(11)15;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-8(2)10(9(3)4)11(5,6)7;1-6-8(7-2)9(3,4)5;1-7(2)6-8(3,4)5;1-6(2,3)4-5-7/h4-13,16H,1-3H3,(H,19,20);5-6,9H,7-8H2,1-4H3;2*5-8H,1-4H3;6-9H,5H2,1-4H3;3*4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;8-10H,1-7H3;8H,6-7H2,1-5H3;7H,6H2,1-5H3;7H,4-5H2,1-3H3.
What are the key properties of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane?
2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane has a molecular weight of 2363.65 g/mol, XLogP of 42.64, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;3,3-dimethylbutan-1-ol;3-ethyl-2,2-dimethylpentane;2,2,4-trimethylpentane;2,2,4-trimethyl-3-propan-2-ylpentane is sourced from PubChem (CID 159488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).