1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene

C180H297N9O14S5 — CID 167671330

IUPAC1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene
SMILESCC(C)C(=O)C(C)(C)c1ccccc1.CC(C)C(=O)C1CC1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)CCC1CCCCC1.CC(C)CCC1CCOCC1.CC(C)CCC1CCSCC1.CC(C)CCN1CCCCC1.CC(C)CCN1CCOCC1.CC(C)CCc1ccccc1.CC(C)CCc1ccccn1.CC(C)CCc1cccnc1.CC(C)CCc1ccncc1.CC(C)CCc1ccncn1.CC(C)CCc1ncccn1.CC(C)S(=O)(=O)C1CC1.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)c1ccccc1.CCS(=O)(=O)C(C)C
InChIInChI=1S/C13H18O.C11H14O.C11H22.C11H16.3C10H15N.C10H21N.C10H14O2S.C10H20O.C10H12O.C10H20S.2C9H14N2.C9H19NO.C9H12O2S.C7H12O.C6H12O2S.C5H12O2S/c1-10(2)12(14)13(3,4)11-8-6-5-7-9-11;1-9(2)11(12)8-10-6-4-3-5-7-10;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;1-9(2)5-6-10-4-3-7-11-8-10;1-9(2)6-7-10-5-3-4-8-11-10;1-10(2)6-9-11-7-4-3-5-8-11;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)4-5-9-10-6-3-7-11-9;1-8(2)3-4-9-5-6-10-7-11-9;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)12(10,11)9-6-4-3-5-7-9;1-5(2)7(8)6-3-4-6;1-5(2)9(7,8)6-3-4-6;1-4-8(6,7)5(2)3/h5-10H,1-4H3;3-7,9H,8H2,1-2H3;10-11H,3-9H2,1-2H3;3-7,10H,8-9H2,1-2H3;5-9H,3-4H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;10H,3-9H2,1-2H3;3-7,9H,8H2,1-2H3;9-10H,3-8H2,1-2H3;3-8H,1-2H3;9-10H,3-8H2,1-2H3;3,6-8H,4-5H2,1-2H3;5-8H,3-4H2,1-2H3;9H,3-8H2,1-2H3;3-8H,1-2H3;5-6H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3
InChIKeyUDRNDXXDEXZGBF-UHFFFAOYSA-N
MW2971.74 g/mol
LogP45.19
Rot. Bonds52

About 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene

1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene (PubChem CID 167671330) has the molecular formula C180H297N9O14S5 and a molecular weight of 2971.74 g/mol. Its IUPAC name is 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene.

Molecular Properties

Compound Name1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene
PubChem CID167671330
Molecular FormulaC180H297N9O14S5
Molecular Weight2971.74 g/mol
Exact Mass2969.14
IUPAC Name1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene
SMILESCC(C)C(=O)C(C)(C)c1ccccc1.CC(C)C(=O)C1CC1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)CCC1CCCCC1.CC(C)CCC1CCOCC1.CC(C)CCC1CCSCC1.CC(C)CCN1CCCCC1.CC(C)CCN1CCOCC1.CC(C)CCc1ccccc1.CC(C)CCc1ccccn1.CC(C)CCc1cccnc1.CC(C)CCc1ccncc1.CC(C)CCc1ccncn1.CC(C)CCc1ncccn1.CC(C)S(=O)(=O)C1CC1.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)c1ccccc1.CCS(=O)(=O)C(C)C
InChIInChI=1S/C13H18O.C11H14O.C11H22.C11H16.3C10H15N.C10H21N.C10H14O2S.C10H20O.C10H12O.C10H20S.2C9H14N2.C9H19NO.C9H12O2S.C7H12O.C6H12O2S.C5H12O2S/c1-10(2)12(14)13(3,4)11-8-6-5-7-9-11;1-9(2)11(12)8-10-6-4-3-5-7-10;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;1-9(2)5-6-10-4-3-7-11-8-10;1-9(2)6-7-10-5-3-4-8-11-10;1-10(2)6-9-11-7-4-3-5-8-11;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)4-5-9-10-6-3-7-11-9;1-8(2)3-4-9-5-6-10-7-11-9;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)12(10,11)9-6-4-3-5-7-9;1-5(2)7(8)6-3-4-6;1-5(2)9(7,8)6-3-4-6;1-4-8(6,7)5(2)3/h5-10H,1-4H3;3-7,9H,8H2,1-2H3;10-11H,3-9H2,1-2H3;3-7,10H,8-9H2,1-2H3;5-9H,3-4H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;10H,3-9H2,1-2H3;3-7,9H,8H2,1-2H3;9-10H,3-8H2,1-2H3;3-8H,1-2H3;9-10H,3-8H2,1-2H3;3,6-8H,4-5H2,1-2H3;5-8H,3-4H2,1-2H3;9H,3-8H2,1-2H3;3-8H,1-2H3;5-6H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3
InChIKeyUDRNDXXDEXZGBF-UHFFFAOYSA-N
XLogP45.19
TPSA320.01 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002971.74
LogP ≤ 545.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene?
The IUPAC name of 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene (CID 167671330) is 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene.
What is the SMILES notation for 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene?
The canonical SMILES for 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene is CC(C)C(=O)C(C)(C)c1ccccc1.CC(C)C(=O)C1CC1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)CCC1CCCCC1.CC(C)CCC1CCOCC1.CC(C)CCC1CCSCC1.CC(C)CCN1CCCCC1.CC(C)CCN1CCOCC1.CC(C)CCc1ccccc1.CC(C)CCc1ccccn1.CC(C)CCc1cccnc1.CC(C)CCc1ccncc1.CC(C)CCc1ccncn1.CC(C)CCc1ncccn1.CC(C)S(=O)(=O)C1CC1.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)c1ccccc1.CCS(=O)(=O)C(C)C.
What is the InChIKey of 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene?
The InChIKey is UDRNDXXDEXZGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C11H14O.C11H22.C11H16.3C10H15N.C10H21N.C10H14O2S.C10H20O.C10H12O.C10H20S.2C9H14N2.C9H19NO.C9H12O2S.C7H12O.C6H12O2S.C5H12O2S/c1-10(2)12(14)13(3,4)11-8-6-5-7-9-11;1-9(2)11(12)8-10-6-4-3-5-7-10;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;1-9(2)5-6-10-4-3-7-11-8-10;1-9(2)6-7-10-5-3-4-8-11-10;1-10(2)6-9-11-7-4-3-5-8-11;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)4-5-9-10-6-3-7-11-9;1-8(2)3-4-9-5-6-10-7-11-9;1-9(2)3-4-10-5-7-11-8-6-10;1-8(2)12(10,11)9-6-4-3-5-7-9;1-5(2)7(8)6-3-4-6;1-5(2)9(7,8)6-3-4-6;1-4-8(6,7)5(2)3/h5-10H,1-4H3;3-7,9H,8H2,1-2H3;10-11H,3-9H2,1-2H3;3-7,10H,8-9H2,1-2H3;5-9H,3-4H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;10H,3-9H2,1-2H3;3-7,9H,8H2,1-2H3;9-10H,3-8H2,1-2H3;3-8H,1-2H3;9-10H,3-8H2,1-2H3;3,6-8H,4-5H2,1-2H3;5-8H,3-4H2,1-2H3;9H,3-8H2,1-2H3;3-8H,1-2H3;5-6H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene?
1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene has a molecular weight of 2971.74 g/mol, XLogP of 45.19, 52 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methylpropan-1-one;2,4-dimethyl-2-phenylpentan-3-one;2-ethylsulfonylpropane;3-methylbutylbenzene;3-methylbutylcyclohexane;4-(3-methylbutyl)morpholine;4-(3-methylbutyl)oxane;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)pyrimidine;4-(3-methylbutyl)thiane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;propan-2-ylsulfonylbenzene;propan-2-ylsulfonylcyclopropane;propan-2-ylsulfonylmethylbenzene is sourced from PubChem (CID 167671330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).