2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate

C14H28N2O6 — CID 91357115

IUPAC2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
SMILESCN(C)CCOCC[NH+](C)C.O=C([O-])/C=C\C(=O)OCCO
InChIInChI=1S/C8H20N2O.C6H8O5/c1-9(2)5-7-11-8-6-10(3)4;7-3-4-11-6(10)2-1-5(8)9/h5-8H2,1-4H3;1-2,7H,3-4H2,(H,8,9)/b;2-1-
InChIKeyPVAKPRSUDSJVIB-BTJKTKAUSA-N
MW320.39 g/mol
LogP-3.46
Rot. Bonds10

About 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate

2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate (PubChem CID 91357115) has the molecular formula C14H28N2O6 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
PubChem CID91357115
Molecular FormulaC14H28N2O6
Molecular Weight320.39 g/mol
Exact Mass320.19
IUPAC Name2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
SMILESCN(C)CCOCC[NH+](C)C.O=C([O-])/C=C\C(=O)OCCO
InChIInChI=1S/C8H20N2O.C6H8O5/c1-9(2)5-7-11-8-6-10(3)4;7-3-4-11-6(10)2-1-5(8)9/h5-8H2,1-4H3;1-2,7H,3-4H2,(H,8,9)/b;2-1-
InChIKeyPVAKPRSUDSJVIB-BTJKTKAUSA-N
XLogP-3.46
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
2-[2-(dimethylamino)ethoxy]ethanol
CID 158737336
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 154730088
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
CID 162085133
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
(Z)-4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 88739197

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate (CID 91357115) is 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate is CN(C)CCOCC[NH+](C)C.O=C([O-])/C=C\C(=O)OCCO.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate?
The InChIKey is PVAKPRSUDSJVIB-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H20N2O.C6H8O5/c1-9(2)5-7-11-8-6-10(3)4;7-3-4-11-6(10)2-1-5(8)9/h5-8H2,1-4H3;1-2,7H,3-4H2,(H,8,9)/b;2-1-.
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate?
2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate has a molecular weight of 320.39 g/mol, XLogP of -3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethyl-dimethylazanium;(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate is sourced from PubChem (CID 91357115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).