sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide

C8H16NNaO3 — CID 174912002

IUPACsodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
SMILESCCOC(=O)/C=C/CN(C)C.[Na+].[OH-]
InChIInChI=1S/C8H15NO2.Na.H2O/c1-4-11-8(10)6-5-7-9(2)3;;/h5-6H,4,7H2,1-3H3;;1H2/q;+1;/p-1/b6-5+;;
InChIKeyYWZGPWVXVYNBIL-TXOOBNKBSA-M
MW197.21 g/mol
LogP-2.51
Rot. Bonds4

About sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide

sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide (PubChem CID 174912002) has the molecular formula C8H16NNaO3 and a molecular weight of 197.21 g/mol. Its IUPAC name is sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide.

Molecular Properties

Compound Namesodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
PubChem CID174912002
Molecular FormulaC8H16NNaO3
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Namesodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
SMILESCCOC(=O)/C=C/CN(C)C.[Na+].[OH-]
InChIInChI=1S/C8H15NO2.Na.H2O/c1-4-11-8(10)6-5-7-9(2)3;;/h5-6H,4,7H2,1-3H3;;1H2/q;+1;/p-1/b6-5+;;
InChIKeyYWZGPWVXVYNBIL-TXOOBNKBSA-M
XLogP-2.51
TPSA59.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
ethyl 4-chlorobut-2-enoate
CID 71354151
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate
CID 80548910
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
CID 80549141

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide?
The IUPAC name of sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide (CID 174912002) is sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide.
What is the SMILES notation for sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide?
The canonical SMILES for sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide is CCOC(=O)/C=C/CN(C)C.[Na+].[OH-].
What is the InChIKey of sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide?
The InChIKey is YWZGPWVXVYNBIL-TXOOBNKBSA-M. The full InChI is InChI=1S/C8H15NO2.Na.H2O/c1-4-11-8(10)6-5-7-9(2)3;;/h5-6H,4,7H2,1-3H3;;1H2/q;+1;/p-1/b6-5+;;.
What are the key properties of sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide?
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide has a molecular weight of 197.21 g/mol, XLogP of -2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide is sourced from PubChem (CID 174912002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).