tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine

C233H400ClFN6O22S — CID 159121447

IUPACtert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine
SMILESCC(=O)C(C)C.CC(C)C(=O)C1CC1.CC(C)C(=O)C1CC1c1ccccc1.CC(C)C(=O)CC(=O)O.CC(C)C(=O)CC(=O)OC(C)(C)C.CC(C)C(=O)CC1CCCCC1.CC(C)C(=O)CCCC(=O)c1ccccc1.CC(C)C(=O)CO[C@@H]1C[C@@H](C)CCC1C(C)C.CC(C)C(=O)OCC1CCCCC1.CC(C)CC1CCC(NS(=O)(=O)c2cccc3ccccc23)CC1.CC(C)CC1CCCCC1.CC(C)CC1CCCO1.CC(C)CCCN1CCOCC1.CC(C)CCCc1ccccc1.CC(C)CCN(C)C.CC(C)CCc1ccccc1.CC(C)CCc1ccccn1.CC(C)COC(=O)C(C)C.CC(C)Cc1ccc(F)cc1Cl.CCC.CCN(CC)CCCC(C)C.CCN1CCCC1CC(C)C.Cc1ccc(CCC(C)C)cc1
InChIInChI=1S/C20H27NO2S.C15H28O2.C14H18O2.C13H16O.2C12H18.C11H20O2.C11H20O.C11H16.C10H12ClF.C10H21NO.C10H15N.C10H21N.C10H23N.C10H18O3.C10H20.C8H16O2.C8H16O.C7H17N.C7H12O.C6H10O3.C5H10O.C3H8/c1-15(2)14-16-10-12-18(13-11-16)21-24(22,23)20-9-5-7-17-6-3-4-8-19(17)20;1-10(2)13-7-6-12(5)8-15(13)17-9-14(16)11(3)4;1-11(2)13(15)9-6-10-14(16)12-7-4-3-5-8-12;1-9(2)13(14)12-8-11(12)10-6-4-3-5-7-10;1-10(2)4-7-12-8-5-11(3)6-9-12;1-11(2)7-6-10-12-8-4-3-5-9-12;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)5-8-3-4-9(12)6-10(8)11;1-10(2)4-3-5-11-6-8-12-9-7-11;1-9(2)6-7-10-5-3-4-8-11-10;1-4-11-7-5-6-10(11)8-9(2)3;1-5-11(6-2)9-7-8-10(3)4;1-7(2)8(11)6-9(12)13-10(3,4)5;1-9(2)8-10-6-4-3-5-7-10;1-6(2)5-10-8(9)7(3)4;1-7(2)6-8-4-3-5-9-8;1-7(2)5-6-8(3)4;1-5(2)7(8)6-3-4-6;1-4(2)5(7)3-6(8)9;1-4(2)5(3)6;1-3-2/h3-9,15-16,18,21H,10-14H2,1-2H3;10-13,15H,6-9H2,1-5H3;3-5,7-8,11H,6,9-10H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;5-6,8-10H,4,7H2,1-3H3;3-5,8-9,11H,6-7,10H2,1-2H3;9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3-4,6-7H,5H2,1-2H3;10H,3-9H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;9-10H,4-8H2,1-3H3;10H,5-9H2,1-4H3;7H,6H2,1-5H3;9-10H,3-8H2,1-2H3;6-7H,5H2,1-4H3;7-8H,3-6H2,1-2H3;7H,5-6H2,1-4H3;5-6H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,8,9);4H,1-3H3;3H2,1-2H3/t;12-,13?,15+;;;;;;;;;;;;;;;;;;;;;/m.0...................../s1
InChIKeyKFSXRMUOKDPYEY-CXCJFXTRSA-N
MW3724.30 g/mol
LogP60.71
Rot. Bonds72

About tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine

tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine (PubChem CID 159121447) has the molecular formula C233H400ClFN6O22S and a molecular weight of 3724.30 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine
PubChem CID159121447
Molecular FormulaC233H400ClFN6O22S
Molecular Weight3724.30 g/mol
Exact Mass3720.98
IUPAC Nametert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine
SMILESCC(=O)C(C)C.CC(C)C(=O)C1CC1.CC(C)C(=O)C1CC1c1ccccc1.CC(C)C(=O)CC(=O)O.CC(C)C(=O)CC(=O)OC(C)(C)C.CC(C)C(=O)CC1CCCCC1.CC(C)C(=O)CCCC(=O)c1ccccc1.CC(C)C(=O)CO[C@@H]1C[C@@H](C)CCC1C(C)C.CC(C)C(=O)OCC1CCCCC1.CC(C)CC1CCC(NS(=O)(=O)c2cccc3ccccc23)CC1.CC(C)CC1CCCCC1.CC(C)CC1CCCO1.CC(C)CCCN1CCOCC1.CC(C)CCCc1ccccc1.CC(C)CCN(C)C.CC(C)CCc1ccccc1.CC(C)CCc1ccccn1.CC(C)COC(=O)C(C)C.CC(C)Cc1ccc(F)cc1Cl.CCC.CCN(CC)CCCC(C)C.CCN1CCCC1CC(C)C.Cc1ccc(CCC(C)C)cc1
InChIInChI=1S/C20H27NO2S.C15H28O2.C14H18O2.C13H16O.2C12H18.C11H20O2.C11H20O.C11H16.C10H12ClF.C10H21NO.C10H15N.C10H21N.C10H23N.C10H18O3.C10H20.C8H16O2.C8H16O.C7H17N.C7H12O.C6H10O3.C5H10O.C3H8/c1-15(2)14-16-10-12-18(13-11-16)21-24(22,23)20-9-5-7-17-6-3-4-8-19(17)20;1-10(2)13-7-6-12(5)8-15(13)17-9-14(16)11(3)4;1-11(2)13(15)9-6-10-14(16)12-7-4-3-5-8-12;1-9(2)13(14)12-8-11(12)10-6-4-3-5-7-10;1-10(2)4-7-12-8-5-11(3)6-9-12;1-11(2)7-6-10-12-8-4-3-5-9-12;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)5-8-3-4-9(12)6-10(8)11;1-10(2)4-3-5-11-6-8-12-9-7-11;1-9(2)6-7-10-5-3-4-8-11-10;1-4-11-7-5-6-10(11)8-9(2)3;1-5-11(6-2)9-7-8-10(3)4;1-7(2)8(11)6-9(12)13-10(3,4)5;1-9(2)8-10-6-4-3-5-7-10;1-6(2)5-10-8(9)7(3)4;1-7(2)6-8-4-3-5-9-8;1-7(2)5-6-8(3)4;1-5(2)7(8)6-3-4-6;1-4(2)5(7)3-6(8)9;1-4(2)5(3)6;1-3-2/h3-9,15-16,18,21H,10-14H2,1-2H3;10-13,15H,6-9H2,1-5H3;3-5,7-8,11H,6,9-10H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;5-6,8-10H,4,7H2,1-3H3;3-5,8-9,11H,6-7,10H2,1-2H3;9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3-4,6-7H,5H2,1-2H3;10H,3-9H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;9-10H,4-8H2,1-3H3;10H,5-9H2,1-4H3;7H,6H2,1-5H3;9-10H,3-8H2,1-2H3;6-7H,5H2,1-4H3;7-8H,3-6H2,1-2H3;7H,5-6H2,1-4H3;5-6H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,8,9);4H,1-3H3;3H2,1-2H3/t;12-,13?,15+;;;;;;;;;;;;;;;;;;;;;/m.0...................../s1
InChIKeyKFSXRMUOKDPYEY-CXCJFXTRSA-N
XLogP60.71
TPSA369.54 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds72
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003724.30
LogP ≤ 560.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine?
The IUPAC name of tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine (CID 159121447) is tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine.
What is the SMILES notation for tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine?
The canonical SMILES for tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine is CC(=O)C(C)C.CC(C)C(=O)C1CC1.CC(C)C(=O)C1CC1c1ccccc1.CC(C)C(=O)CC(=O)O.CC(C)C(=O)CC(=O)OC(C)(C)C.CC(C)C(=O)CC1CCCCC1.CC(C)C(=O)CCCC(=O)c1ccccc1.CC(C)C(=O)CO[C@@H]1C[C@@H](C)CCC1C(C)C.CC(C)C(=O)OCC1CCCCC1.CC(C)CC1CCC(NS(=O)(=O)c2cccc3ccccc23)CC1.CC(C)CC1CCCCC1.CC(C)CC1CCCO1.CC(C)CCCN1CCOCC1.CC(C)CCCc1ccccc1.CC(C)CCN(C)C.CC(C)CCc1ccccc1.CC(C)CCc1ccccn1.CC(C)COC(=O)C(C)C.CC(C)Cc1ccc(F)cc1Cl.CCC.CCN(CC)CCCC(C)C.CCN1CCCC1CC(C)C.Cc1ccc(CCC(C)C)cc1.
What is the InChIKey of tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine?
The InChIKey is KFSXRMUOKDPYEY-CXCJFXTRSA-N. The full InChI is InChI=1S/C20H27NO2S.C15H28O2.C14H18O2.C13H16O.2C12H18.C11H20O2.C11H20O.C11H16.C10H12ClF.C10H21NO.C10H15N.C10H21N.C10H23N.C10H18O3.C10H20.C8H16O2.C8H16O.C7H17N.C7H12O.C6H10O3.C5H10O.C3H8/c1-15(2)14-16-10-12-18(13-11-16)21-24(22,23)20-9-5-7-17-6-3-4-8-19(17)20;1-10(2)13-7-6-12(5)8-15(13)17-9-14(16)11(3)4;1-11(2)13(15)9-6-10-14(16)12-7-4-3-5-8-12;1-9(2)13(14)12-8-11(12)10-6-4-3-5-7-10;1-10(2)4-7-12-8-5-11(3)6-9-12;1-11(2)7-6-10-12-8-4-3-5-9-12;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)5-8-3-4-9(12)6-10(8)11;1-10(2)4-3-5-11-6-8-12-9-7-11;1-9(2)6-7-10-5-3-4-8-11-10;1-4-11-7-5-6-10(11)8-9(2)3;1-5-11(6-2)9-7-8-10(3)4;1-7(2)8(11)6-9(12)13-10(3,4)5;1-9(2)8-10-6-4-3-5-7-10;1-6(2)5-10-8(9)7(3)4;1-7(2)6-8-4-3-5-9-8;1-7(2)5-6-8(3)4;1-5(2)7(8)6-3-4-6;1-4(2)5(7)3-6(8)9;1-4(2)5(3)6;1-3-2/h3-9,15-16,18,21H,10-14H2,1-2H3;10-13,15H,6-9H2,1-5H3;3-5,7-8,11H,6,9-10H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;5-6,8-10H,4,7H2,1-3H3;3-5,8-9,11H,6-7,10H2,1-2H3;9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3-4,6-7H,5H2,1-2H3;10H,3-9H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;9-10H,4-8H2,1-3H3;10H,5-9H2,1-4H3;7H,6H2,1-5H3;9-10H,3-8H2,1-2H3;6-7H,5H2,1-4H3;7-8H,3-6H2,1-2H3;7H,5-6H2,1-4H3;5-6H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,8,9);4H,1-3H3;3H2,1-2H3/t;12-,13?,15+;;;;;;;;;;;;;;;;;;;;;/m.0...................../s1.
What are the key properties of tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine?
tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine has a molecular weight of 3724.30 g/mol, XLogP of 60.71, 72 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-oxopentanoate;2-chloro-4-fluoro-1-(2-methylpropyl)benzene;1-cyclohexyl-3-methylbutan-2-one;cyclohexylmethyl 2-methylpropanoate;1-cyclopropyl-2-methylpropan-1-one;N,N-diethyl-4-methylpentan-1-amine;1-ethyl-2-(2-methylpropyl)pyrrolidine;3-methylbutan-2-one;3-methylbutylbenzene;2-(3-methylbutyl)pyridine;1-methyl-4-(3-methylbutyl)benzene;3-methyl-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one;4-methyl-3-oxopentanoic acid;4-methylpentylbenzene;4-(4-methylpentyl)morpholine;2-methyl-1-(2-phenylcyclopropyl)propan-1-one;6-methyl-1-phenylheptane-1,5-dione;2-methylpropylcyclohexane;N-[4-(2-methylpropyl)cyclohexyl]naphthalene-1-sulfonamide;2-methylpropyl 2-methylpropanoate;2-(2-methylpropyl)oxolane;propane;N,N,3-trimethylbutan-1-amine is sourced from PubChem (CID 159121447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).