cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane

C42H72N2O6S — CID 172988107

IUPACcyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane
SMILESC.C=C.CC(C)C(=O)OC1CCCC1.CC(C)C(C)(C)C.CC(C)NS(=O)(=O)C1CC1.COc1ccc(-c2ccccc2/C=N/OC(C)C)cc1
InChIInChI=1S/C17H19NO2.C9H16O2.C7H16.C6H13NO2S.C2H4.CH4/c1-13(2)20-18-12-15-6-4-5-7-17(15)14-8-10-16(19-3)11-9-14;1-7(2)9(10)11-8-5-3-4-6-8;1-6(2)7(3,4)5;1-5(2)7-10(8,9)6-3-4-6;1-2;/h4-13H,1-3H3;7-8H,3-6H2,1-2H3;6H,1-5H3;5-7H,3-4H2,1-2H3;1-2H2;1H4/b18-12+;;;;;
InChIKeyZWFPILRRVCJSBX-UZTHEFBISA-N
MW733.11 g/mol
LogP10.85
Rot. Bonds10

About cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane

cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane (PubChem CID 172988107) has the molecular formula C42H72N2O6S and a molecular weight of 733.11 g/mol. Its IUPAC name is cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane.

Molecular Properties

Compound Namecyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane
PubChem CID172988107
Molecular FormulaC42H72N2O6S
Molecular Weight733.11 g/mol
Exact Mass732.51
IUPAC Namecyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane
SMILESC.C=C.CC(C)C(=O)OC1CCCC1.CC(C)C(C)(C)C.CC(C)NS(=O)(=O)C1CC1.COc1ccc(-c2ccccc2/C=N/OC(C)C)cc1
InChIInChI=1S/C17H19NO2.C9H16O2.C7H16.C6H13NO2S.C2H4.CH4/c1-13(2)20-18-12-15-6-4-5-7-17(15)14-8-10-16(19-3)11-9-14;1-7(2)9(10)11-8-5-3-4-6-8;1-6(2)7(3,4)5;1-5(2)7-10(8,9)6-3-4-6;1-2;/h4-13H,1-3H3;7-8H,3-6H2,1-2H3;6H,1-5H3;5-7H,3-4H2,1-2H3;1-2H2;1H4/b18-12+;;;;;
InChIKeyZWFPILRRVCJSBX-UZTHEFBISA-N
XLogP10.85
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.11
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane?
The IUPAC name of cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane (CID 172988107) is cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane.
What is the SMILES notation for cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane?
The canonical SMILES for cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane is C.C=C.CC(C)C(=O)OC1CCCC1.CC(C)C(C)(C)C.CC(C)NS(=O)(=O)C1CC1.COc1ccc(-c2ccccc2/C=N/OC(C)C)cc1.
What is the InChIKey of cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane?
The InChIKey is ZWFPILRRVCJSBX-UZTHEFBISA-N. The full InChI is InChI=1S/C17H19NO2.C9H16O2.C7H16.C6H13NO2S.C2H4.CH4/c1-13(2)20-18-12-15-6-4-5-7-17(15)14-8-10-16(19-3)11-9-14;1-7(2)9(10)11-8-5-3-4-6-8;1-6(2)7(3,4)5;1-5(2)7-10(8,9)6-3-4-6;1-2;/h4-13H,1-3H3;7-8H,3-6H2,1-2H3;6H,1-5H3;5-7H,3-4H2,1-2H3;1-2H2;1H4/b18-12+;;;;;.
What are the key properties of cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane?
cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane has a molecular weight of 733.11 g/mol, XLogP of 10.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-methylpropanoate;ethene;methane;(E)-1-[2-(4-methoxyphenyl)phenyl]-N-propan-2-yloxymethanimine;N-propan-2-ylcyclopropanesulfonamide;2,2,3-trimethylbutane is sourced from PubChem (CID 172988107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).