cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane

C134H178N4O13S — CID 162190762

IUPACcumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane
SMILESCC(=O)n1cc(C(C)C)c2ccccc21.CC(C)C(C)C.CC(C)c1ccc(N2CCCC2)cc1.CC(C)c1ccc2c(c1)Cc1ccccc1-2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccsc1.CC(C)c1coc2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.CO[C@@H]1O[C@@H](C(C)C)[C@H](C)[C@@H](OC)[C@H]1OC.Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16.C14H18N2O.C13H15NO.C13H19N.C12H24O4.C12H12O2.C11H14O2.C11H12O.C10H12O2.C9H12.C7H10S.C6H14/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16;1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-11(2)12-5-7-13(8-6-12)14-9-3-4-10-14;1-7(2)9-8(3)10(13-4)11(14-5)12(15-6)16-9;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;1-5(2)6(3)4/h3-9,11H,10H2,1-2H3;5-10H,1-4H3;4-9H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;7-12H,1-6H3;3-8H,1-2H3;4-8H,1-3H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3-6H,1-2H3;5-6H,1-4H3/t;;;;8-,9-,10+,11+,12+;;;;;;;/m....0......./s1
InChIKeyZQGQLGJLIXNQMU-GTQOOWBJSA-N
MW2084.98 g/mol
LogP35.09
Rot. Bonds18

About cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane

cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane (PubChem CID 162190762) has the molecular formula C134H178N4O13S and a molecular weight of 2084.98 g/mol. Its IUPAC name is cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane.

Molecular Properties

Compound Namecumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane
PubChem CID162190762
Molecular FormulaC134H178N4O13S
Molecular Weight2084.98 g/mol
Exact Mass2083.31
IUPAC Namecumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane
SMILESCC(=O)n1cc(C(C)C)c2ccccc21.CC(C)C(C)C.CC(C)c1ccc(N2CCCC2)cc1.CC(C)c1ccc2c(c1)Cc1ccccc1-2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccsc1.CC(C)c1coc2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.CO[C@@H]1O[C@@H](C(C)C)[C@H](C)[C@@H](OC)[C@H]1OC.Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16.C14H18N2O.C13H15NO.C13H19N.C12H24O4.C12H12O2.C11H14O2.C11H12O.C10H12O2.C9H12.C7H10S.C6H14/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16;1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-11(2)12-5-7-13(8-6-12)14-9-3-4-10-14;1-7(2)9-8(3)10(13-4)11(14-5)12(15-6)16-9;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;1-5(2)6(3)4/h3-9,11H,10H2,1-2H3;5-10H,1-4H3;4-9H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;7-12H,1-6H3;3-8H,1-2H3;4-8H,1-3H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3-6H,1-2H3;5-6H,1-4H3/t;;;;8-,9-,10+,11+,12+;;;;;;;/m....0......./s1
InChIKeyZQGQLGJLIXNQMU-GTQOOWBJSA-N
XLogP35.09
TPSA177.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002084.98
LogP ≤ 535.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate
CID 157922585
methyl 4-[(E)-3,4-dioxo-4-prop-2-enoxybut-1-enyl]benzoate;prop-2-enyl (E)-4-(1-acetylindol-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(1-benzofuran-3-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-4-(9H-fluoren-2-yl)-2-oxobut-3-enoate;prop-2-enyl (E)-5-methyl-2-oxohex-3-enoate;prop-2-enyl (E)-2-oxo-4-(4-oxochromen-3-yl)but-3-enoate;prop-2-enyl (E)-2-oxo-4-phenylbut-3-enoate;prop-2-enyl (E)-2-oxo-4-thiophen-3-ylbut-3-enoate
CID 158447775
cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene
CID 159733813
cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;3-propan-2-ylthiophene
CID 160216751
4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;6-propan-2-ylquinoline
CID 161609625
cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;3-propan-2-ylthiophene
CID 161916959

Frequently Asked Questions

What is the IUPAC name of cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane?
The IUPAC name of cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane (CID 162190762) is cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane.
What is the SMILES notation for cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane?
The canonical SMILES for cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane is CC(=O)n1cc(C(C)C)c2ccccc21.CC(C)C(C)C.CC(C)c1ccc(N2CCCC2)cc1.CC(C)c1ccc2c(c1)Cc1ccccc1-2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccsc1.CC(C)c1coc2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.CO[C@@H]1O[C@@H](C(C)C)[C@H](C)[C@@H](OC)[C@H]1OC.Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane?
The InChIKey is ZQGQLGJLIXNQMU-GTQOOWBJSA-N. The full InChI is InChI=1S/C16H16.C14H18N2O.C13H15NO.C13H19N.C12H24O4.C12H12O2.C11H14O2.C11H12O.C10H12O2.C9H12.C7H10S.C6H14/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16;1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-11(2)12-5-7-13(8-6-12)14-9-3-4-10-14;1-7(2)9-8(3)10(13-4)11(14-5)12(15-6)16-9;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;1-5(2)6(3)4/h3-9,11H,10H2,1-2H3;5-10H,1-4H3;4-9H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;7-12H,1-6H3;3-8H,1-2H3;4-8H,1-3H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3-6H,1-2H3;5-6H,1-4H3/t;;;;8-,9-,10+,11+,12+;;;;;;;/m....0......./s1.
What are the key properties of cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane?
cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane has a molecular weight of 2084.98 g/mol, XLogP of 35.09, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2,3-dimethylbutane;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene;(2R,3R,4R,5S,6S)-2,3,4-trimethoxy-5-methyl-6-propan-2-yloxane is sourced from PubChem (CID 162190762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).