tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one

C139H288N14O17S2 — CID 157050698

IUPACtert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one
SMILESCC(=O)CCC(C)C.CC(C)CCC(=O)O.CC(C)CCC(=O)OC(C)(C)C.CC(C)CCC(=O)[C@H](C)O.CC(C)CCCCO.CC(C)CCS(C)(=O)=O.CC(C)CN1CCCC(=O)C1.CC(C)CN1CCN(C)CC1.CC(C)CN1CCN(CCO)CC1.CC(C)CN1CCOCC1.CC(C)CNC1CCN(C)CC1.CC(C)Cn1ccnc1.CCC(C)C.CCN1CCN(CC(C)C)CC1.CCOC(=O)C(C)CCC(C)C.COCCCCC(C)C.Cc1ncc(C(=O)NCC(C)C)s1
InChIInChI=1S/C10H22N2O.2C10H22N2.2C10H20O2.C9H14N2OS.C9H20N2.C9H17NO.C8H17NO.C8H16O2.C8H18O.C7H12N2.C7H14O.C7H16O.C6H14O2S.C6H12O2.C5H12/c1-10(2)9-12-5-3-11(4-6-12)7-8-13;1-9(2)8-11-10-4-6-12(3)7-5-10;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)6-7-9(11)12-10(3,4)5;1-5-12-10(11)9(4)7-6-8(2)3;1-6(2)4-11-9(12)8-5-10-7(3)13-8;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-10-5-3-4-9(11)7-10;1-8(2)7-9-3-5-10-6-4-9;1-6(2)4-5-8(10)7(3)9;1-8(2)6-4-5-7-9-3;1-7(2)5-9-4-3-8-6-9;1-6(2)4-5-7(3)8;1-7(2)5-3-4-6-8;1-6(2)4-5-9(3,7)8;1-5(2)3-4-6(7)8;1-4-5(2)3/h10,13H,3-9H2,1-2H3;9-11H,4-8H2,1-3H3;10H,4-9H2,1-3H3;8H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;5-6H,4H2,1-3H3,(H,11,12);9H,4-8H2,1-3H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3;6-7,9H,4-5H2,1-3H3;8H,4-7H2,1-3H3;3-4,6-7H,5H2,1-2H3;6H,4-5H2,1-3H3;7-8H,3-6H2,1-2H3;6H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8);5H,4H2,1-3H3/t;;;;;;;;;7-;;;;;;;/m.........0......./s1
InChIKeyAAEBCCRVIUQKAD-QIVMKNRRSA-N
MW2492.05 g/mol
LogP27.08
Rot. Bonds52

About tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one

tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one (PubChem CID 157050698) has the molecular formula C139H288N14O17S2 and a molecular weight of 2492.05 g/mol. Its IUPAC name is tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one.

Molecular Properties

Compound Nametert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one
PubChem CID157050698
Molecular FormulaC139H288N14O17S2
Molecular Weight2492.05 g/mol
Exact Mass2490.15
IUPAC Nametert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one
SMILESCC(=O)CCC(C)C.CC(C)CCC(=O)O.CC(C)CCC(=O)OC(C)(C)C.CC(C)CCC(=O)[C@H](C)O.CC(C)CCCCO.CC(C)CCS(C)(=O)=O.CC(C)CN1CCCC(=O)C1.CC(C)CN1CCN(C)CC1.CC(C)CN1CCN(CCO)CC1.CC(C)CN1CCOCC1.CC(C)CNC1CCN(C)CC1.CC(C)Cn1ccnc1.CCC(C)C.CCN1CCN(CC(C)C)CC1.CCOC(=O)C(C)CCC(C)C.COCCCCC(C)C.Cc1ncc(C(=O)NCC(C)C)s1
InChIInChI=1S/C10H22N2O.2C10H22N2.2C10H20O2.C9H14N2OS.C9H20N2.C9H17NO.C8H17NO.C8H16O2.C8H18O.C7H12N2.C7H14O.C7H16O.C6H14O2S.C6H12O2.C5H12/c1-10(2)9-12-5-3-11(4-6-12)7-8-13;1-9(2)8-11-10-4-6-12(3)7-5-10;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)6-7-9(11)12-10(3,4)5;1-5-12-10(11)9(4)7-6-8(2)3;1-6(2)4-11-9(12)8-5-10-7(3)13-8;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-10-5-3-4-9(11)7-10;1-8(2)7-9-3-5-10-6-4-9;1-6(2)4-5-8(10)7(3)9;1-8(2)6-4-5-7-9-3;1-7(2)5-9-4-3-8-6-9;1-6(2)4-5-7(3)8;1-7(2)5-3-4-6-8;1-6(2)4-5-9(3,7)8;1-5(2)3-4-6(7)8;1-4-5(2)3/h10,13H,3-9H2,1-2H3;9-11H,4-8H2,1-3H3;10H,4-9H2,1-3H3;8H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;5-6H,4H2,1-3H3,(H,11,12);9H,4-8H2,1-3H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3;6-7,9H,4-5H2,1-3H3;8H,4-7H2,1-3H3;3-4,6-7H,5H2,1-2H3;6H,4-5H2,1-3H3;7-8H,3-6H2,1-2H3;6H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8);5H,4H2,1-3H3/t;;;;;;;;;7-;;;;;;;/m.........0......./s1
InChIKeyAAEBCCRVIUQKAD-QIVMKNRRSA-N
XLogP27.08
TPSA355.40 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002492.05
LogP ≤ 527.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one with MolForge

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Related Compounds

2-amino-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;2,6-dimethylheptan-3-one;N,N-dimethyl-2-[methyl(2-methylpropyl)amino]acetamide;(2S,6R)-2,6-dimethyl-4-(2-methylpropyl)morpholine;N,N-dimethyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;1-ethyl-4-(2-methylpropyl)piperazine;3-methoxy-1-(2-methylpropyl)azetidine;6-methylheptan-3-one;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;3-methyl-1-(2-methylpropyl)pyrrolidine;2-methyl-N-(2-morpholin-4-ylethyl)propan-1-amine;1-(2-methylpropyl)azetidin-3-ol;4-[1-(2-methylpropyl)azetidin-3-yl]morpholine;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one;1-(2-methylpropyl)pyrrolidine;1-(2-methylpropyl)tetrazole;N,N,2-trimethylpropan-1-amine
CID 158860737
N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide
CID 90012882
2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72545612
2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 90013024
N-(2-chloro-6-methylphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-(3-imidazol-1-ylpropylamino)-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-(2-methylpropyl)-6-(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-(2-methylpropyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[4-(2-methylpropyl)-6-(4-propylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 162129961
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
N-(3-imidazol-1-ylpropyl)-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;methane
CID 157410626
1,2-dimethoxyethane;N,N-dimethylethanamine;N,N-dimethylmethanamine;1,4-dimethylpiperazine;N,N-dimethylpropan-1-amine;N,2-dimethylpropan-2-amine;N-ethyl-N-methylethanamine;methanamine;methane;methanol;2-methoxyacetic acid;4-methoxybutan-2-one;2-methoxyethanamine;2-methoxyethanol;1-methoxy-2-methylpropan-2-amine;1-methoxypropan-2-amine;3-methoxypropanoic acid;2-(methylamino)ethanol;1-methylimidazole;N-methylmethanamine;methyl 3-methoxypropanoate;2-methyl-1-(methylamino)propan-2-ol;1-methyl-4-methylsulfonylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;N-methylpropan-2-amine;1-methylpyrrolidine
CID 157166219
5-(3-imidazol-1-ylpropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426639
8-cyclohexyl-2-[3-(dimethylamino)propylamino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-2-(3-imidazol-1-ylpropylamino)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-N-methoxy-2-(3-methoxypropylamino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-N-methoxy-2-(3-morpholin-4-ylpropylamino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 158612974
1-(2-ethoxyethyl)imidazole;2-imidazol-1-ylcyclohexan-1-ol;2-imidazol-1-ylcyclopentan-1-ol;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazole;1-[2-(2-methoxyethoxy)ethyl]imidazole;1-(2-methoxyethyl)imidazole;1-[2-(methoxymethoxy)ethyl]imidazole;1-[2-[(2-methylpropan-2-yl)oxy]ethyl]imidazole;1-(2-phenylimidazol-1-yl)butan-2-ol;4-(2-phenylimidazol-1-yl)butan-1-ol;2-[2-(2-phenylimidazol-1-yl)ethoxy]ethanol;1-(2-phenylimidazol-1-yl)propan-2-ol
CID 161386749
butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene
CID 70247478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one?
The IUPAC name of tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one (CID 157050698) is tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one.
What is the SMILES notation for tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one?
The canonical SMILES for tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one is CC(=O)CCC(C)C.CC(C)CCC(=O)O.CC(C)CCC(=O)OC(C)(C)C.CC(C)CCC(=O)[C@H](C)O.CC(C)CCCCO.CC(C)CCS(C)(=O)=O.CC(C)CN1CCCC(=O)C1.CC(C)CN1CCN(C)CC1.CC(C)CN1CCN(CCO)CC1.CC(C)CN1CCOCC1.CC(C)CNC1CCN(C)CC1.CC(C)Cn1ccnc1.CCC(C)C.CCN1CCN(CC(C)C)CC1.CCOC(=O)C(C)CCC(C)C.COCCCCC(C)C.Cc1ncc(C(=O)NCC(C)C)s1.
What is the InChIKey of tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one?
The InChIKey is AAEBCCRVIUQKAD-QIVMKNRRSA-N. The full InChI is InChI=1S/C10H22N2O.2C10H22N2.2C10H20O2.C9H14N2OS.C9H20N2.C9H17NO.C8H17NO.C8H16O2.C8H18O.C7H12N2.C7H14O.C7H16O.C6H14O2S.C6H12O2.C5H12/c1-10(2)9-12-5-3-11(4-6-12)7-8-13;1-9(2)8-11-10-4-6-12(3)7-5-10;1-4-11-5-7-12(8-6-11)9-10(2)3;1-8(2)6-7-9(11)12-10(3,4)5;1-5-12-10(11)9(4)7-6-8(2)3;1-6(2)4-11-9(12)8-5-10-7(3)13-8;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-10-5-3-4-9(11)7-10;1-8(2)7-9-3-5-10-6-4-9;1-6(2)4-5-8(10)7(3)9;1-8(2)6-4-5-7-9-3;1-7(2)5-9-4-3-8-6-9;1-6(2)4-5-7(3)8;1-7(2)5-3-4-6-8;1-6(2)4-5-9(3,7)8;1-5(2)3-4-6(7)8;1-4-5(2)3/h10,13H,3-9H2,1-2H3;9-11H,4-8H2,1-3H3;10H,4-9H2,1-3H3;8H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;5-6H,4H2,1-3H3,(H,11,12);9H,4-8H2,1-3H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3;6-7,9H,4-5H2,1-3H3;8H,4-7H2,1-3H3;3-4,6-7H,5H2,1-2H3;6H,4-5H2,1-3H3;7-8H,3-6H2,1-2H3;6H,4-5H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8);5H,4H2,1-3H3/t;;;;;;;;;7-;;;;;;;/m.........0......./s1.
What are the key properties of tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one?
tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one has a molecular weight of 2492.05 g/mol, XLogP of 27.08, 52 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpentanoate;ethyl 2,5-dimethylhexanoate;1-ethyl-4-(2-methylpropyl)piperazine;(2S)-2-hydroxy-6-methylheptan-3-one;1-methoxy-5-methylhexane;2-methylbutane;5-methylhexan-1-ol;5-methylhexan-2-one;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-N-(2-methylpropyl)piperidin-4-amine;2-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide;3-methyl-1-methylsulfonylbutane;4-methylpentanoic acid;1-(2-methylpropyl)imidazole;4-(2-methylpropyl)morpholine;2-[4-(2-methylpropyl)piperazin-1-yl]ethanol;1-(2-methylpropyl)piperidin-3-one is sourced from PubChem (CID 157050698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).