cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene

C95H160O5S — CID 158988890

IUPACcumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene
SMILESC.C.C.CC.CC.CC.CC.CC.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1ccco1.CC(C)c1cccs1.CCC.CCOC
InChIInChI=1S/C10H12O2.5C9H12.2C7H10O.C7H10S.C3H8O.C3H8.5C2H6.3CH4/c1-7(2)8-3-4-9-10(5-8)12-6-11-9;5*1-8(2)9-6-4-3-5-7-9;3*1-6(2)7-4-3-5-8-7;1-3-4-2;1-3-2;5*1-2;;;/h3-5,7H,6H2,1-2H3;5*3-8H,1-2H3;3*3-6H,1-2H3;3H2,1-2H3;3H2,1-2H3;5*1-2H3;3*1H4
InChIKeyJPXMQBXVVPCDLT-UHFFFAOYSA-N
MW1414.39 g/mol
LogP33.37
Rot. Bonds10

About cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene

cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene (PubChem CID 158988890) has the molecular formula C95H160O5S and a molecular weight of 1414.39 g/mol. Its IUPAC name is cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene
PubChem CID158988890
Molecular FormulaC95H160O5S
Molecular Weight1414.39 g/mol
Exact Mass1413.20
IUPAC Namecumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene
SMILESC.C.C.CC.CC.CC.CC.CC.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1ccco1.CC(C)c1cccs1.CCC.CCOC
InChIInChI=1S/C10H12O2.5C9H12.2C7H10O.C7H10S.C3H8O.C3H8.5C2H6.3CH4/c1-7(2)8-3-4-9-10(5-8)12-6-11-9;5*1-8(2)9-6-4-3-5-7-9;3*1-6(2)7-4-3-5-8-7;1-3-4-2;1-3-2;5*1-2;;;/h3-5,7H,6H2,1-2H3;5*3-8H,1-2H3;3*3-6H,1-2H3;3H2,1-2H3;3H2,1-2H3;5*1-2H3;3*1H4
InChIKeyJPXMQBXVVPCDLT-UHFFFAOYSA-N
XLogP33.37
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.39
LogP ≤ 533.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxole;cumene;ethane;bis(2-methylpropane);pyridine
CID 157317278
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 45247426
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755316
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43206020
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755922
3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)
CID 144552270
ethane;2-(2-methylpropyl)furan;2-propan-2-ylthiophene
CID 170971854
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 45183521
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 42361312

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene?
The IUPAC name of cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene (CID 158988890) is cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene.
What is the SMILES notation for cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene?
The canonical SMILES for cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene is C.C.C.CC.CC.CC.CC.CC.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1ccco1.CC(C)c1cccs1.CCC.CCOC.
What is the InChIKey of cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene?
The InChIKey is JPXMQBXVVPCDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.5C9H12.2C7H10O.C7H10S.C3H8O.C3H8.5C2H6.3CH4/c1-7(2)8-3-4-9-10(5-8)12-6-11-9;5*1-8(2)9-6-4-3-5-7-9;3*1-6(2)7-4-3-5-8-7;1-3-4-2;1-3-2;5*1-2;;;/h3-5,7H,6H2,1-2H3;5*3-8H,1-2H3;3*3-6H,1-2H3;3H2,1-2H3;3H2,1-2H3;5*1-2H3;3*1H4.
What are the key properties of cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene?
cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene has a molecular weight of 1414.39 g/mol, XLogP of 33.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene is sourced from PubChem (CID 158988890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).