2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene

C112H185NO12S3 — CID 158839304

IUPAC2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene
SMILESCC(C)OC(CO)c1ccccc1.CC(C)OCC(C)(C)C.CC(C)OCCCc1ccccc1.CC(C)O[C@H](CO)c1ccccc1.CC(C)SC(C)C.CC(C)c1cccn1C.CC(C)c1cccs1.CCCCCCOC(C)C.COC(COC(C)C)c1ccccc1.CO[C@H](COC(C)C)c1ccccc1.Cc1ccc(C(C)C)o1.Cc1ccsc1C(C)C
InChIInChI=1S/2C12H18O2.C12H18O.2C11H16O2.C9H20O.C8H13N.C8H12O.C8H18O.C8H12S.C7H10S.C6H14S/c2*1-10(2)14-9-12(13-3)11-7-5-4-6-8-11;1-11(2)13-10-6-9-12-7-4-3-5-8-12;2*1-9(2)13-11(8-12)10-6-4-3-5-7-10;1-4-5-6-7-8-10-9(2)3;1-7(2)8-5-4-6-9(8)3;1-6(2)8-5-4-7(3)9-8;1-7(2)9-6-8(3,4)5;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-3-5-8-7;1-5(2)7-6(3)4/h2*4-8,10,12H,9H2,1-3H3;3-5,7-8,11H,6,9-10H2,1-2H3;2*3-7,9,11-12H,8H2,1-2H3;9H,4-8H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3;7H,6H2,1-5H3;4-6H,1-3H3;3-6H,1-2H3;5-6H,1-4H3/t12-;;;11-;;;;;;;;/m1..1......../s1
InChIKeyIYANTEGWONGUCC-WCGGDMRWSA-N
MW1833.91 g/mol
LogP31.83
Rot. Bonds37

About 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene

2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene (PubChem CID 158839304) has the molecular formula C112H185NO12S3 and a molecular weight of 1833.91 g/mol. Its IUPAC name is 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene.

Molecular Properties

Compound Name2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene
PubChem CID158839304
Molecular FormulaC112H185NO12S3
Molecular Weight1833.91 g/mol
Exact Mass1832.31
IUPAC Name2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene
SMILESCC(C)OC(CO)c1ccccc1.CC(C)OCC(C)(C)C.CC(C)OCCCc1ccccc1.CC(C)O[C@H](CO)c1ccccc1.CC(C)SC(C)C.CC(C)c1cccn1C.CC(C)c1cccs1.CCCCCCOC(C)C.COC(COC(C)C)c1ccccc1.CO[C@H](COC(C)C)c1ccccc1.Cc1ccc(C(C)C)o1.Cc1ccsc1C(C)C
InChIInChI=1S/2C12H18O2.C12H18O.2C11H16O2.C9H20O.C8H13N.C8H12O.C8H18O.C8H12S.C7H10S.C6H14S/c2*1-10(2)14-9-12(13-3)11-7-5-4-6-8-11;1-11(2)13-10-6-9-12-7-4-3-5-8-12;2*1-9(2)13-11(8-12)10-6-4-3-5-7-10;1-4-5-6-7-8-10-9(2)3;1-7(2)8-5-4-6-9(8)3;1-6(2)8-5-4-7(3)9-8;1-7(2)9-6-8(3,4)5;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-3-5-8-7;1-5(2)7-6(3)4/h2*4-8,10,12H,9H2,1-3H3;3-5,7-8,11H,6,9-10H2,1-2H3;2*3-7,9,11-12H,8H2,1-2H3;9H,4-8H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3;7H,6H2,1-5H3;4-6H,1-3H3;3-6H,1-2H3;5-6H,1-4H3/t12-;;;11-;;;;;;;;/m1..1......../s1
InChIKeyIYANTEGWONGUCC-WCGGDMRWSA-N
XLogP31.83
TPSA141.60 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.91
LogP ≤ 531.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene?
The IUPAC name of 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene (CID 158839304) is 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene.
What is the SMILES notation for 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene?
The canonical SMILES for 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene is CC(C)OC(CO)c1ccccc1.CC(C)OCC(C)(C)C.CC(C)OCCCc1ccccc1.CC(C)O[C@H](CO)c1ccccc1.CC(C)SC(C)C.CC(C)c1cccn1C.CC(C)c1cccs1.CCCCCCOC(C)C.COC(COC(C)C)c1ccccc1.CO[C@H](COC(C)C)c1ccccc1.Cc1ccc(C(C)C)o1.Cc1ccsc1C(C)C.
What is the InChIKey of 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene?
The InChIKey is IYANTEGWONGUCC-WCGGDMRWSA-N. The full InChI is InChI=1S/2C12H18O2.C12H18O.2C11H16O2.C9H20O.C8H13N.C8H12O.C8H18O.C8H12S.C7H10S.C6H14S/c2*1-10(2)14-9-12(13-3)11-7-5-4-6-8-11;1-11(2)13-10-6-9-12-7-4-3-5-8-12;2*1-9(2)13-11(8-12)10-6-4-3-5-7-10;1-4-5-6-7-8-10-9(2)3;1-7(2)8-5-4-6-9(8)3;1-6(2)8-5-4-7(3)9-8;1-7(2)9-6-8(3,4)5;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-3-5-8-7;1-5(2)7-6(3)4/h2*4-8,10,12H,9H2,1-3H3;3-5,7-8,11H,6,9-10H2,1-2H3;2*3-7,9,11-12H,8H2,1-2H3;9H,4-8H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3;7H,6H2,1-5H3;4-6H,1-3H3;3-6H,1-2H3;5-6H,1-4H3/t12-;;;11-;;;;;;;;/m1..1......../s1.
What are the key properties of 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene?
2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene has a molecular weight of 1833.91 g/mol, XLogP of 31.83, 37 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene is sourced from PubChem (CID 158839304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).