3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane

C33H64N2O7 — CID 161001540

IUPAC3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane
SMILESC.CC(=O)C(C)(C)C.CC(=O)CC(=O)C(C)(C)C.CC(=O)[C@@H](C)NC(=O)C(C)(C)C.CC(=O)[C@H](C)NC(=O)C(C)(C)C
InChIInChI=1S/2C9H17NO2.C8H14O2.C6H12O.CH4/c2*1-6(7(2)11)10-8(12)9(3,4)5;1-6(9)5-7(10)8(2,3)4;1-5(7)6(2,3)4;/h2*6H,1-5H3,(H,10,12);5H2,1-4H3;1-4H3;1H4/t2*6-;;;/m10.../s1
InChIKeyTVYDHQBITXFRPR-WLKOTWSSSA-N
MW600.88 g/mol
LogP6.09
Rot. Bonds6

About 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane

3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane (PubChem CID 161001540) has the molecular formula C33H64N2O7 and a molecular weight of 600.88 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane
PubChem CID161001540
Molecular FormulaC33H64N2O7
Molecular Weight600.88 g/mol
Exact Mass600.47
IUPAC Name3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane
SMILESC.CC(=O)C(C)(C)C.CC(=O)CC(=O)C(C)(C)C.CC(=O)[C@@H](C)NC(=O)C(C)(C)C.CC(=O)[C@H](C)NC(=O)C(C)(C)C
InChIInChI=1S/2C9H17NO2.C8H14O2.C6H12O.CH4/c2*1-6(7(2)11)10-8(12)9(3,4)5;1-6(9)5-7(10)8(2,3)4;1-5(7)6(2,3)4;/h2*6H,1-5H3,(H,10,12);5H2,1-4H3;1-4H3;1H4/t2*6-;;;/m10.../s1
InChIKeyTVYDHQBITXFRPR-WLKOTWSSSA-N
XLogP6.09
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane with MolForge

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Related Compounds

5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
2,2-dimethyl-N-[(2S)-3-oxopentan-2-yl]propanamide
CID 126726603
3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
CID 158377465
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
5,5-dimethyl-6-tritiohexane-2,4-dione
CID 59094694
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 60730592
N-(1-amino-1-sulfanylidenepropan-2-yl)-2,2-dimethylpropanamide
CID 61119877
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146
N-[1-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 109380616
2,2-dimethyl-N-[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 43054474
N-[(2R)-4-cyclopropyl-3-oxobutan-2-yl]-2,2-dimethylpropanamide
CID 158191318

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane?
The IUPAC name of 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane (CID 161001540) is 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane.
What is the SMILES notation for 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane?
The canonical SMILES for 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane is C.CC(=O)C(C)(C)C.CC(=O)CC(=O)C(C)(C)C.CC(=O)[C@@H](C)NC(=O)C(C)(C)C.CC(=O)[C@H](C)NC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane?
The InChIKey is TVYDHQBITXFRPR-WLKOTWSSSA-N. The full InChI is InChI=1S/2C9H17NO2.C8H14O2.C6H12O.CH4/c2*1-6(7(2)11)10-8(12)9(3,4)5;1-6(9)5-7(10)8(2,3)4;1-5(7)6(2,3)4;/h2*6H,1-5H3,(H,10,12);5H2,1-4H3;1-4H3;1H4/t2*6-;;;/m10.../s1.
What are the key properties of 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane?
3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane has a molecular weight of 600.88 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;5,5-dimethylhexane-2,4-dione;2,2-dimethyl-N-[(2S)-3-oxobutan-2-yl]propanamide;2,2-dimethyl-N-[(2R)-3-oxobutan-2-yl]propanamide;methane is sourced from PubChem (CID 161001540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).