cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

C174H241F9N4O9 — CID 158454034

IUPACcumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)C.CC(C)C(C)C.CC(C)C1CCCCC1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ncccn1.CCCCC(C)C.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C
InChIInChI=1S/2C15H16.C12H18.C11H14O3.3C11H14O2.3C10H11F3.C9H18.C9H12.2C8H11N.C7H10N2.C7H16.C6H14.C4H10/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-4-5-6-7(2)3;1-5(2)6(3)4;1-4(2)3/h2*3-12H,1-2H3;5-10H,1-4H3;3-6,8H,7H2,1-2H3,(H,12,13);3*4-8H,1-3H3;3*3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3;4H,1-3H3
InChIKeyHEISDIORRDNDNR-UHFFFAOYSA-N
MW2703.84 g/mol
LogP53.27
Rot. Bonds28

About cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 158454034) has the molecular formula C174H241F9N4O9 and a molecular weight of 2703.84 g/mol. Its IUPAC name is cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namecumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID158454034
Molecular FormulaC174H241F9N4O9
Molecular Weight2703.84 g/mol
Exact Mass2701.84
IUPAC Namecumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)C.CC(C)C(C)C.CC(C)C1CCCCC1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ncccn1.CCCCC(C)C.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C
InChIInChI=1S/2C15H16.C12H18.C11H14O3.3C11H14O2.3C10H11F3.C9H18.C9H12.2C8H11N.C7H10N2.C7H16.C6H14.C4H10/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-4-5-6-7(2)3;1-5(2)6(3)4;1-4(2)3/h2*3-12H,1-2H3;5-10H,1-4H3;3-6,8H,7H2,1-2H3,(H,12,13);3*4-8H,1-3H3;3*3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3;4H,1-3H3
InChIKeyHEISDIORRDNDNR-UHFFFAOYSA-N
XLogP53.27
TPSA176.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002703.84
LogP ≤ 553.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

4-[2-[[3-(Fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 88873649
4-[2-[[2-(3-Ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 123808451
methyl 4-[[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-methyl-2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl N-[2-pyrimidin-2-yl-1-[3-(2,2,2-trifluoroethyl)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 157072934
3-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157402649
4-Chloro-6-propan-2-ylpyrimidine;cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylbutane;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 157523368
(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(2-methylphenyl)-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 157772268
4-[2-(2-Chlorophenyl)pyrimidin-4-yl]benzoic acid;4-[2-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[2-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-(4-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[2-(2-methylphenyl)pyrimidin-4-yl]benzoic acid;4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 157940670
4-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;bis(4-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid);4-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157950491
4-[2-[2-(1,1-Difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid
CID 158107316
1,4-Bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate
CID 158320799
methyl 2-methyl-2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;methyl 3-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl N-[2-pyrimidin-2-yl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 158714550
Cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 158858530

Frequently Asked Questions

What is the IUPAC name of cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 158454034) is cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)C.CC(C)C(C)C.CC(C)C1CCCCC1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ncccn1.CCCCC(C)C.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.
What is the InChIKey of cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is HEISDIORRDNDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16.C12H18.C11H14O3.3C11H14O2.3C10H11F3.C9H18.C9H12.2C8H11N.C7H10N2.C7H16.C6H14.C4H10/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-8-4-3-5-9-7;1-4-5-6-7(2)3;1-5(2)6(3)4;1-4(2)3/h2*3-12H,1-2H3;5-10H,1-4H3;3-6,8H,7H2,1-2H3,(H,12,13);3*4-8H,1-3H3;3*3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3;4H,1-3H3.
What are the key properties of cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 2703.84 g/mol, XLogP of 53.27, 28 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158454034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).