tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide

C41H88NO8PS — CID 158159622

IUPACtetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide
SMILESCC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)P(C)(C)=O.CC(C)(C)S(C)(=O)=O.CNC(=O)C(C)(C)C
InChIInChI=1S/C6H13NO.C6H15OP.4C6H12O.C5H12O2S/c1-6(2,3)5(8)7-4;1-6(2,3)8(4,5)7;4*1-5(7)6(2,3)4;1-5(2,3)8(4,6)7/h1-4H3,(H,7,8);1-5H3;4*1-4H3;1-4H3
InChIKeyFWCMVZINSNVHDB-UHFFFAOYSA-N
MW786.19 g/mol
LogP10.50
Rot. Bonds

About tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide

tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide (PubChem CID 158159622) has the molecular formula C41H88NO8PS and a molecular weight of 786.19 g/mol. Its IUPAC name is tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide.

Molecular Properties

Compound Nametetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide
PubChem CID158159622
Molecular FormulaC41H88NO8PS
Molecular Weight786.19 g/mol
Exact Mass785.60
IUPAC Nametetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide
SMILESCC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)P(C)(C)=O.CC(C)(C)S(C)(=O)=O.CNC(=O)C(C)(C)C
InChIInChI=1S/C6H13NO.C6H15OP.4C6H12O.C5H12O2S/c1-6(2,3)5(8)7-4;1-6(2,3)8(4,5)7;4*1-5(7)6(2,3)4;1-5(2,3)8(4,6)7/h1-4H3,(H,7,8);1-5H3;4*1-4H3;1-4H3
InChIKeyFWCMVZINSNVHDB-UHFFFAOYSA-N
XLogP10.50
TPSA148.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.19
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoylamino)-N,2-dimethylbutanamide
CID 88557657
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
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
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
CID 158035989
CID 158035989
1-tert-butylsulfonyl-3-methylurea
CID 130011129
2,2-dimethyl-N-prop-1-en-2-ylpropanamide
CID 89153386
2,5-dimethyl-2-methylsulfonylhex-5-en-3-one
CID 115780389
2-acetamido-N,2-dimethylbutanamide
CID 71329562
(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 10562712
N-(2-methoxyethoxy)-2-methyl-2-methylsulfonylpropanamide
CID 79676240
2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
CID 115780896

Frequently Asked Questions

What is the IUPAC name of tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide?
The IUPAC name of tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide (CID 158159622) is tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide.
What is the SMILES notation for tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide?
The canonical SMILES for tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide is CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)P(C)(C)=O.CC(C)(C)S(C)(=O)=O.CNC(=O)C(C)(C)C.
What is the InChIKey of tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide?
The InChIKey is FWCMVZINSNVHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C6H15OP.4C6H12O.C5H12O2S/c1-6(2,3)5(8)7-4;1-6(2,3)8(4,5)7;4*1-5(7)6(2,3)4;1-5(2,3)8(4,6)7/h1-4H3,(H,7,8);1-5H3;4*1-4H3;1-4H3.
What are the key properties of tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide?
tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide has a molecular weight of 786.19 g/mol, XLogP of 10.50, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,3-dimethylbutan-2-one);2-dimethylphosphoryl-2-methylpropane;2-methyl-2-methylsulfonylpropane;N,2,2-trimethylpropanamide is sourced from PubChem (CID 158159622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).