1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene

C141H196FN3O5S — CID 158947768

IUPAC1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene
SMILESCC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CC1CC1.CC(C)(C)C#Cc1ccccn1.CC(C)(C)C#Cc1cccs1.CC(C)(C)N1CCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccco1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C#CC(C)(C)C)c(F)c1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C)c(C#CC(C)(C)C)c1
InChIInChI=1S/C14H18.C13H15F.2C13H16.C12H18.C11H13N.C11H14O2.C11H16O.C10H12S.C9H19N.C9H14.C8H12O.C7H13NO/c1-11-6-7-12(2)13(10-11)8-9-14(3,4)5;1-10-5-6-11(12(14)9-10)7-8-13(2,3)4;2*1-11-5-7-12(8-6-11)9-10-13(2,3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)7-6-9-5-4-8-11-9;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)7-6-8-4-5-8;1-8(2,3)7-5-4-6-9-7;1-7(2,3)8-5-4-6(8)9/h6-7,10H,1-5H3;5-6,9H,1-4H3;2*5-8H,1-4H3;7H,4-6,8H2,1-3H3;4-6,9H,1-3H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4-5,8H,1-3H3;4-8H2,1-3H3;8H,4-5H2,1-3H3;4-6H,1-3H3;4-5H2,1-3H3
InChIKeyJLAPMIFAACUKNH-UHFFFAOYSA-N
MW2064.20 g/mol
LogP37.20
Rot. Bonds1

About 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene

1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene (PubChem CID 158947768) has the molecular formula C141H196FN3O5S and a molecular weight of 2064.20 g/mol. Its IUPAC name is 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene.

Molecular Properties

Compound Name1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene
PubChem CID158947768
Molecular FormulaC141H196FN3O5S
Molecular Weight2064.20 g/mol
Exact Mass2062.49
IUPAC Name1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene
SMILESCC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CC1CC1.CC(C)(C)C#Cc1ccccn1.CC(C)(C)C#Cc1cccs1.CC(C)(C)N1CCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccco1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C#CC(C)(C)C)c(F)c1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C)c(C#CC(C)(C)C)c1
InChIInChI=1S/C14H18.C13H15F.2C13H16.C12H18.C11H13N.C11H14O2.C11H16O.C10H12S.C9H19N.C9H14.C8H12O.C7H13NO/c1-11-6-7-12(2)13(10-11)8-9-14(3,4)5;1-10-5-6-11(12(14)9-10)7-8-13(2,3)4;2*1-11-5-7-12(8-6-11)9-10-13(2,3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)7-6-9-5-4-8-11-9;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)7-6-8-4-5-8;1-8(2,3)7-5-4-6-9-7;1-7(2,3)8-5-4-6(8)9/h6-7,10H,1-5H3;5-6,9H,1-4H3;2*5-8H,1-4H3;7H,4-6,8H2,1-3H3;4-6,9H,1-3H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4-5,8H,1-3H3;4-8H2,1-3H3;8H,4-5H2,1-3H3;4-6H,1-3H3;4-5H2,1-3H3
InChIKeyJLAPMIFAACUKNH-UHFFFAOYSA-N
XLogP37.20
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms151
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002064.20
LogP ≤ 537.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene?
The IUPAC name of 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene (CID 158947768) is 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene.
What is the SMILES notation for 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene?
The canonical SMILES for 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene is CC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CC1CC1.CC(C)(C)C#Cc1ccccn1.CC(C)(C)C#Cc1cccs1.CC(C)(C)N1CCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccco1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C#CC(C)(C)C)c(F)c1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C#CC(C)(C)C)cc1.Cc1ccc(C)c(C#CC(C)(C)C)c1.
What is the InChIKey of 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene?
The InChIKey is JLAPMIFAACUKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18.C13H15F.2C13H16.C12H18.C11H13N.C11H14O2.C11H16O.C10H12S.C9H19N.C9H14.C8H12O.C7H13NO/c1-11-6-7-12(2)13(10-11)8-9-14(3,4)5;1-10-5-6-11(12(14)9-10)7-8-13(2,3)4;2*1-11-5-7-12(8-6-11)9-10-13(2,3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)7-6-9-5-4-8-11-9;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)7-6-8-4-5-8;1-8(2,3)7-5-4-6-9-7;1-7(2,3)8-5-4-6(8)9/h6-7,10H,1-5H3;5-6,9H,1-4H3;2*5-8H,1-4H3;7H,4-6,8H2,1-3H3;4-6,9H,1-3H3;4-6H,7H2,1-3H3;5-8H,1-4H3;4-5,8H,1-3H3;4-8H2,1-3H3;8H,4-5H2,1-3H3;4-6H,1-3H3;4-5H2,1-3H3.
What are the key properties of 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene?
1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene has a molecular weight of 2064.20 g/mol, XLogP of 37.20, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidin-2-one;5-tert-butyl-1,3-benzodioxole;2-tert-butylfuran;1-tert-butyl-4-methoxybenzene;1-tert-butylpiperidine;1-(3,3-dimethylbut-1-ynyl)cyclohexene;3,3-dimethylbut-1-ynylcyclopropane;2-(3,3-dimethylbut-1-ynyl)-1,4-dimethylbenzene;1-(3,3-dimethylbut-1-ynyl)-2-fluoro-4-methylbenzene;bis(1-(3,3-dimethylbut-1-ynyl)-4-methylbenzene);2-(3,3-dimethylbut-1-ynyl)pyridine;2-(3,3-dimethylbut-1-ynyl)thiophene is sourced from PubChem (CID 158947768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).