cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene

C269H421N3O5S — CID 159647020

IUPACcumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)C1CC1c1ccccc1.CC(C)C1CCCCC1.CC(C)C1Cc2ccccc2C1.CC(C)CCc1ccccc1.CC(C)CCc1ccccc1.CC(C)CCc1cccs1.CC(C)CCc1ccncc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccccc1.COc1ccc(OC)c(CCC(C)C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C.Cc1ccccc1C(C)C
InChIInChI=1S/C15H22.C13H20O2.2C12H16.2C11H15NO.C11H14O.4C11H16.C10H15N.8C10H14.C9H14S.C9H12.C9H18.C9H12.14CH4/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)5-6-11-9-12(14-3)7-8-13(11)15-4;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;2*1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)3-4-10-5-7-11-8-6-10;6*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)5-6-9-4-3-7-10-9;1-7-5-4-6-8(2)9(7)3;2*1-8(2)9-6-4-3-5-7-9;;;;;;;;;;;;;;/h8-12,14H,3-7H2,1-2H3;7-10H,5-6H2,1-4H3;3-6,9,12H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;2*4-8H,1-3H3,(H,12,13);4-8H,1-3H3;2*5-8H,1-4H3;2*3-7,10H,8-9H2,1-2H3;5-9H,3-4H2,1-2H3;8*4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;4-6H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;14*1H4
InChIKeyMRBUCYBBZJVMDO-UHFFFAOYSA-N
MW3809.41 g/mol
LogP85.11
Rot. Bonds40

About cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene

cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene (PubChem CID 159647020) has the molecular formula C269H421N3O5S and a molecular weight of 3809.41 g/mol. Its IUPAC name is cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene.

Molecular Properties

Compound Namecumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene
PubChem CID159647020
Molecular FormulaC269H421N3O5S
Molecular Weight3809.41 g/mol
Exact Mass3806.25
IUPAC Namecumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)C1CC1c1ccccc1.CC(C)C1CCCCC1.CC(C)C1Cc2ccccc2C1.CC(C)CCc1ccccc1.CC(C)CCc1ccccc1.CC(C)CCc1cccs1.CC(C)CCc1ccncc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccccc1.COc1ccc(OC)c(CCC(C)C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C.Cc1ccccc1C(C)C
InChIInChI=1S/C15H22.C13H20O2.2C12H16.2C11H15NO.C11H14O.4C11H16.C10H15N.8C10H14.C9H14S.C9H12.C9H18.C9H12.14CH4/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)5-6-11-9-12(14-3)7-8-13(11)15-4;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;2*1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)3-4-10-5-7-11-8-6-10;6*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)5-6-9-4-3-7-10-9;1-7-5-4-6-8(2)9(7)3;2*1-8(2)9-6-4-3-5-7-9;;;;;;;;;;;;;;/h8-12,14H,3-7H2,1-2H3;7-10H,5-6H2,1-4H3;3-6,9,12H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;2*4-8H,1-3H3,(H,12,13);4-8H,1-3H3;2*5-8H,1-4H3;2*3-7,10H,8-9H2,1-2H3;5-9H,3-4H2,1-2H3;8*4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;4-6H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;14*1H4
InChIKeyMRBUCYBBZJVMDO-UHFFFAOYSA-N
XLogP85.11
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms278
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003809.41
LogP ≤ 585.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene?
The IUPAC name of cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene (CID 159647020) is cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene.
What is the SMILES notation for cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene?
The canonical SMILES for cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)C1CC1c1ccccc1.CC(C)C1CCCCC1.CC(C)C1Cc2ccccc2C1.CC(C)CCc1ccccc1.CC(C)CCc1ccccc1.CC(C)CCc1cccs1.CC(C)CCc1ccncc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccccc1.COc1ccc(OC)c(CCC(C)C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C.Cc1ccccc1C(C)C.
What is the InChIKey of cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene?
The InChIKey is MRBUCYBBZJVMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22.C13H20O2.2C12H16.2C11H15NO.C11H14O.4C11H16.C10H15N.8C10H14.C9H14S.C9H12.C9H18.C9H12.14CH4/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)5-6-11-9-12(14-3)7-8-13(11)15-4;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;2*1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)3-4-10-5-7-11-8-6-10;6*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)5-6-9-4-3-7-10-9;1-7-5-4-6-8(2)9(7)3;2*1-8(2)9-6-4-3-5-7-9;;;;;;;;;;;;;;/h8-12,14H,3-7H2,1-2H3;7-10H,5-6H2,1-4H3;3-6,9,12H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;2*4-8H,1-3H3,(H,12,13);4-8H,1-3H3;2*5-8H,1-4H3;2*3-7,10H,8-9H2,1-2H3;5-9H,3-4H2,1-2H3;8*4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;4-6H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;14*1H4.
What are the key properties of cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene?
cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene has a molecular weight of 3809.41 g/mol, XLogP of 85.11, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-cyclohexyl-4-propan-2-ylbenzene;1,4-dimethoxy-2-(3-methylbutyl)benzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;bis(3-methylbutylbenzene);4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;bis(N-(4-propan-2-ylphenyl)acetamide);1-(4-propan-2-ylphenyl)ethanone;1,2,3-trimethylbenzene is sourced from PubChem (CID 159647020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).