diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate

C23H42N2O6 — CID 57004896

IUPACdiethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate
SMILESCCCCC(C(=O)N(C)C)C(C(=O)OCC)(C(=O)OCC)C(CCCC)C(=O)N(C)C
InChIInChI=1S/C23H42N2O6/c1-9-13-15-17(19(26)24(5)6)23(21(28)30-11-3,22(29)31-12-4)18(16-14-10-2)20(27)25(7)8/h17-18H,9-16H2,1-8H3
InChIKeyIYXWRHWWADTBIM-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.89
Rot. Bonds14

About diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate

diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate (PubChem CID 57004896) has the molecular formula C23H42N2O6 and a molecular weight of 442.60 g/mol. Its IUPAC name is diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate
PubChem CID57004896
Molecular FormulaC23H42N2O6
Molecular Weight442.60 g/mol
Exact Mass442.30
IUPAC Namediethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate
SMILESCCCCC(C(=O)N(C)C)C(C(=O)OCC)(C(=O)OCC)C(CCCC)C(=O)N(C)C
InChIInChI=1S/C23H42N2O6/c1-9-13-15-17(19(26)24(5)6)23(21(28)30-11-3,22(29)31-12-4)18(16-14-10-2)20(27)25(7)8/h17-18H,9-16H2,1-8H3
InChIKeyIYXWRHWWADTBIM-UHFFFAOYSA-N
XLogP2.89
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropan-2-yl)-N,N-dimethylhexanamide
CID 23126581
(2R)-2-amino-N,N-dimethylhexanamide
CID 87696829
ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate
CID 174727136
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
2-ethyl-N,N-dimethylhexanamide
CID 3019000
ethyl 2-methylhexanoate
CID 12714009
ethyl 2,2,4-trichlorooctanoate
CID 14970938
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-hydroperoxyethyl 2-tert-butylhexanoate
CID 175037363
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate?
The IUPAC name of diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate (CID 57004896) is diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate is CCCCC(C(=O)N(C)C)C(C(=O)OCC)(C(=O)OCC)C(CCCC)C(=O)N(C)C.
What is the InChIKey of diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate?
The InChIKey is IYXWRHWWADTBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O6/c1-9-13-15-17(19(26)24(5)6)23(21(28)30-11-3,22(29)31-12-4)18(16-14-10-2)20(27)25(7)8/h17-18H,9-16H2,1-8H3.
What are the key properties of diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate?
diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate has a molecular weight of 442.60 g/mol, XLogP of 2.89, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[1-(dimethylamino)-1-oxohexan-2-yl]propanedioate is sourced from PubChem (CID 57004896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).