ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide

C40H89NO9S — CID 159417423

IUPACethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide
SMILESCC.CC(C)(C)S(C)(=O)=O.CC(C)C.CCC.CCOC(=O)C(C)(C)C.CNC(=O)C(C)(C)C.COC(=O)C(C)(C)C.C[C@H](O)C(=O)C(C)(C)C
InChIInChI=1S/2C7H14O2.C6H13NO.C6H12O2.C5H12O2S.C4H10.C3H8.C2H6/c1-5-9-6(8)7(2,3)4;1-5(8)6(9)7(2,3)4;1-6(2,3)5(8)7-4;1-6(2,3)5(7)8-4;1-5(2,3)8(4,6)7;1-4(2)3;1-3-2;1-2/h5H2,1-4H3;5,8H,1-4H3;1-4H3,(H,7,8);2*1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3/t;5-;;;;;;/m.0....../s1
InChIKeyLPIIHMTXEOQWMQ-UYOCOSLESA-N
MW760.22 g/mol
LogP9.50
Rot. Bonds2

About ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide

ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide (PubChem CID 159417423) has the molecular formula C40H89NO9S and a molecular weight of 760.22 g/mol. Its IUPAC name is ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide.

Molecular Properties

Compound Nameethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide
PubChem CID159417423
Molecular FormulaC40H89NO9S
Molecular Weight760.22 g/mol
Exact Mass759.63
IUPAC Nameethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide
SMILESCC.CC(C)(C)S(C)(=O)=O.CC(C)C.CCC.CCOC(=O)C(C)(C)C.CNC(=O)C(C)(C)C.COC(=O)C(C)(C)C.C[C@H](O)C(=O)C(C)(C)C
InChIInChI=1S/2C7H14O2.C6H13NO.C6H12O2.C5H12O2S.C4H10.C3H8.C2H6/c1-5-9-6(8)7(2,3)4;1-5(8)6(9)7(2,3)4;1-6(2,3)5(8)7-4;1-6(2,3)5(7)8-4;1-5(2,3)8(4,6)7;1-4(2)3;1-3-2;1-2/h5H2,1-4H3;5,8H,1-4H3;1-4H3,(H,7,8);2*1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3/t;5-;;;;;;/m.0....../s1
InChIKeyLPIIHMTXEOQWMQ-UYOCOSLESA-N
XLogP9.50
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.22
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide with MolForge

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Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane
CID 158589835
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
CID 54322958
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide
CID 158159622
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
(2,2-difluoro-2-methylsulfonylethyl) 2,2-dimethylpropanoate
CID 143779600
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
ethyl 2-methyl-3-[(2-methyl-2-methylsulfonylpropyl)amino]propanoate
CID 79551597
methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate
CID 159885466

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide?
The IUPAC name of ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide (CID 159417423) is ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide.
What is the SMILES notation for ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide?
The canonical SMILES for ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide is CC.CC(C)(C)S(C)(=O)=O.CC(C)C.CCC.CCOC(=O)C(C)(C)C.CNC(=O)C(C)(C)C.COC(=O)C(C)(C)C.C[C@H](O)C(=O)C(C)(C)C.
What is the InChIKey of ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide?
The InChIKey is LPIIHMTXEOQWMQ-UYOCOSLESA-N. The full InChI is InChI=1S/2C7H14O2.C6H13NO.C6H12O2.C5H12O2S.C4H10.C3H8.C2H6/c1-5-9-6(8)7(2,3)4;1-5(8)6(9)7(2,3)4;1-6(2,3)5(8)7-4;1-6(2,3)5(7)8-4;1-5(2,3)8(4,6)7;1-4(2)3;1-3-2;1-2/h5H2,1-4H3;5,8H,1-4H3;1-4H3,(H,7,8);2*1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3/t;5-;;;;;;/m.0....../s1.
What are the key properties of ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide?
ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide has a molecular weight of 760.22 g/mol, XLogP of 9.50, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2,2-dimethylpropanoate;(4S)-4-hydroxy-2,2-dimethylpentan-3-one;methyl 2,2-dimethylpropanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;propane;N,2,2-trimethylpropanamide is sourced from PubChem (CID 159417423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).