1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene

C154H236N4O6S6 — CID 158502892

IUPAC1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene
SMILESCC(C)C/C=C/c1ccc(C(C)C)o1.CC(C)C/C=C/c1ccc(C(C)C)s1.CC(C)C/C=C/c1ncc(C(C)C)o1.CC(C)C/C=C/c1ncc(C(C)C)s1.CC(C)CC#Cc1ccc(C(C)C)o1.CC(C)CC#Cc1ccc(C(C)C)s1.CC(C)CC#Cc1ncc(C(C)C)o1.CC(C)CC#Cc1ncc(C(C)C)s1.CC(C)CCCc1ccc(C(C)C)o1.CC(C)CCCc1ccc(C(C)C)s1.CC(C)CCOc1cccc(C(C)C)c1.CC(C)CCSc1cccc(C(C)C)c1
InChIInChI=1S/C14H22O.C14H22S.C13H22O.C13H20O.C13H18O.C13H22S.C13H20S.C13H18S.C12H19NO.C12H17NO.C12H19NS.C12H17NS/c2*1-11(2)8-9-15-14-7-5-6-13(10-14)12(3)4;6*1-10(2)6-5-7-12-8-9-13(14-12)11(3)4;4*1-9(2)6-5-7-12-13-8-11(14-12)10(3)4/h2*5-7,10-12H,8-9H2,1-4H3;8-11H,5-7H2,1-4H3;5,7-11H,6H2,1-4H3;8-11H,6H2,1-4H3;8-11H,5-7H2,1-4H3;5,7-11H,6H2,1-4H3;8-11H,6H2,1-4H3;5,7-10H,6H2,1-4H3;8-10H,6H2,1-4H3;5,7-10H,6H2,1-4H3;8-10H,6H2,1-4H3/b;;;7-5+;;;7-5+;;7-5+;;7-5+;
InChIKeyHKCNLCCGTVFICG-FOTMQFNTSA-N
MW2432.01 g/mol
LogP50.92
Rot. Bonds44

About 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene

1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene (PubChem CID 158502892) has the molecular formula C154H236N4O6S6 and a molecular weight of 2432.01 g/mol. Its IUPAC name is 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene.

Molecular Properties

Compound Name1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene
PubChem CID158502892
Molecular FormulaC154H236N4O6S6
Molecular Weight2432.01 g/mol
Exact Mass2429.66
IUPAC Name1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene
SMILESCC(C)C/C=C/c1ccc(C(C)C)o1.CC(C)C/C=C/c1ccc(C(C)C)s1.CC(C)C/C=C/c1ncc(C(C)C)o1.CC(C)C/C=C/c1ncc(C(C)C)s1.CC(C)CC#Cc1ccc(C(C)C)o1.CC(C)CC#Cc1ccc(C(C)C)s1.CC(C)CC#Cc1ncc(C(C)C)o1.CC(C)CC#Cc1ncc(C(C)C)s1.CC(C)CCCc1ccc(C(C)C)o1.CC(C)CCCc1ccc(C(C)C)s1.CC(C)CCOc1cccc(C(C)C)c1.CC(C)CCSc1cccc(C(C)C)c1
InChIInChI=1S/C14H22O.C14H22S.C13H22O.C13H20O.C13H18O.C13H22S.C13H20S.C13H18S.C12H19NO.C12H17NO.C12H19NS.C12H17NS/c2*1-11(2)8-9-15-14-7-5-6-13(10-14)12(3)4;6*1-10(2)6-5-7-12-8-9-13(14-12)11(3)4;4*1-9(2)6-5-7-12-13-8-11(14-12)10(3)4/h2*5-7,10-12H,8-9H2,1-4H3;8-11H,5-7H2,1-4H3;5,7-11H,6H2,1-4H3;8-11H,6H2,1-4H3;8-11H,5-7H2,1-4H3;5,7-11H,6H2,1-4H3;8-11H,6H2,1-4H3;5,7-10H,6H2,1-4H3;8-10H,6H2,1-4H3;5,7-10H,6H2,1-4H3;8-10H,6H2,1-4H3/b;;;7-5+;;;7-5+;;7-5+;;7-5+;
InChIKeyHKCNLCCGTVFICG-FOTMQFNTSA-N
XLogP50.92
TPSA126.49 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002432.01
LogP ≤ 550.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene?
The IUPAC name of 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene (CID 158502892) is 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene.
What is the SMILES notation for 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene?
The canonical SMILES for 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene is CC(C)C/C=C/c1ccc(C(C)C)o1.CC(C)C/C=C/c1ccc(C(C)C)s1.CC(C)C/C=C/c1ncc(C(C)C)o1.CC(C)C/C=C/c1ncc(C(C)C)s1.CC(C)CC#Cc1ccc(C(C)C)o1.CC(C)CC#Cc1ccc(C(C)C)s1.CC(C)CC#Cc1ncc(C(C)C)o1.CC(C)CC#Cc1ncc(C(C)C)s1.CC(C)CCCc1ccc(C(C)C)o1.CC(C)CCCc1ccc(C(C)C)s1.CC(C)CCOc1cccc(C(C)C)c1.CC(C)CCSc1cccc(C(C)C)c1.
What is the InChIKey of 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene?
The InChIKey is HKCNLCCGTVFICG-FOTMQFNTSA-N. The full InChI is InChI=1S/C14H22O.C14H22S.C13H22O.C13H20O.C13H18O.C13H22S.C13H20S.C13H18S.C12H19NO.C12H17NO.C12H19NS.C12H17NS/c2*1-11(2)8-9-15-14-7-5-6-13(10-14)12(3)4;6*1-10(2)6-5-7-12-8-9-13(14-12)11(3)4;4*1-9(2)6-5-7-12-13-8-11(14-12)10(3)4/h2*5-7,10-12H,8-9H2,1-4H3;8-11H,5-7H2,1-4H3;5,7-11H,6H2,1-4H3;8-11H,6H2,1-4H3;8-11H,5-7H2,1-4H3;5,7-11H,6H2,1-4H3;8-11H,6H2,1-4H3;5,7-10H,6H2,1-4H3;8-10H,6H2,1-4H3;5,7-10H,6H2,1-4H3;8-10H,6H2,1-4H3/b;;;7-5+;;;7-5+;;7-5+;;7-5+;.
What are the key properties of 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene?
1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene has a molecular weight of 2432.01 g/mol, XLogP of 50.92, 44 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)-3-propan-2-ylbenzene;1-(3-methylbutylsulfanyl)-3-propan-2-ylbenzene;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylfuran;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-yl-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]-5-propan-2-ylthiophene;2-(4-methylpentyl)-5-propan-2-ylfuran;2-(4-methylpentyl)-5-propan-2-ylthiophene;2-(4-methylpent-1-ynyl)-5-propan-2-ylfuran;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-oxazole;2-(4-methylpent-1-ynyl)-5-propan-2-yl-1,3-thiazole;2-(4-methylpent-1-ynyl)-5-propan-2-ylthiophene is sourced from PubChem (CID 158502892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).