6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid

C20H36N2O6 — CID 161196672

IUPAC6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)N(C)C.CC(CCC(C)(C)C(=O)O)C(=O)N(C)C
InChIInChI=1S/C11H21NO3.C5H9NO.C4H6O2/c1-8(9(13)12(4)5)6-7-11(2,3)10(14)15;1-4-5(7)6(2)3;1-3(2)4(5)6/h8H,6-7H2,1-5H3,(H,14,15);4H,1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyUUKZZNZLRVQROS-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.51
Rot. Bonds7

About 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid

6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid (PubChem CID 161196672) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid
PubChem CID161196672
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)N(C)C.CC(CCC(C)(C)C(=O)O)C(=O)N(C)C
InChIInChI=1S/C11H21NO3.C5H9NO.C4H6O2/c1-8(9(13)12(4)5)6-7-11(2,3)10(14)15;1-4-5(7)6(2)3;1-3(2)4(5)6/h8H,6-7H2,1-5H3,(H,14,15);4H,1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyUUKZZNZLRVQROS-UHFFFAOYSA-N
XLogP2.51
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid with MolForge

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Related Compounds

(2S)-N,N,2-trimethylhept-6-enamide
CID 89146514
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
2,3-dimethyl-2-[methyl(prop-2-enoyl)amino]butanoic acid
CID 175104689
(Z)-N,N,2-trimethyloct-5-enamide
CID 150696751
7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
2-(dimethylamino)propyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158771008
2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 159095327
2,2,4,6,8-pentamethyl-5-methylidenenonanedioic acid
CID 167240183
(2R,4S)-4-hydroxy-N,N,2-trimethylhex-5-enamide
CID 134872524
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid?
The IUPAC name of 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid (CID 161196672) is 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid.
What is the SMILES notation for 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid?
The canonical SMILES for 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)N(C)C.CC(CCC(C)(C)C(=O)O)C(=O)N(C)C.
What is the InChIKey of 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid?
The InChIKey is UUKZZNZLRVQROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C5H9NO.C4H6O2/c1-8(9(13)12(4)5)6-7-11(2,3)10(14)15;1-4-5(7)6(2)3;1-3(2)4(5)6/h8H,6-7H2,1-5H3,(H,14,15);4H,1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid?
6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid has a molecular weight of 400.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2,2,5-trimethyl-6-oxohexanoic acid;N,N-dimethylprop-2-enamide;2-methylprop-2-enoic acid is sourced from PubChem (CID 161196672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).