N,N-diethylethanamine;2-methylprop-2-enoate;acetate

C12H23NO4-2 — CID 23047096

IUPACN,N-diethylethanamine;2-methylprop-2-enoate;acetate
SMILESC=C(C)C(=O)[O-].CC(=O)[O-].CCN(CC)CC
InChIInChI=1S/C6H15N.C4H6O2.C2H4O2/c1-4-7(5-2)6-3;1-3(2)4(5)6;1-2(3)4/h4-6H2,1-3H3;1H2,2H3,(H,5,6);1H3,(H,3,4)/p-2
InChIKeyJBVOETOYYUGASV-UHFFFAOYSA-L
MW245.32 g/mol
LogP-0.58
Rot. Bonds4

About N,N-diethylethanamine;2-methylprop-2-enoate;acetate

N,N-diethylethanamine;2-methylprop-2-enoate;acetate (PubChem CID 23047096) has the molecular formula C12H23NO4-2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N,N-diethylethanamine;2-methylprop-2-enoate;acetate.

Molecular Properties

Compound NameN,N-diethylethanamine;2-methylprop-2-enoate;acetate
PubChem CID23047096
Molecular FormulaC12H23NO4-2
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC NameN,N-diethylethanamine;2-methylprop-2-enoate;acetate
SMILESC=C(C)C(=O)[O-].CC(=O)[O-].CCN(CC)CC
InChIInChI=1S/C6H15N.C4H6O2.C2H4O2/c1-4-7(5-2)6-3;1-3(2)4(5)6;1-2(3)4/h4-6H2,1-3H3;1H2,2H3,(H,5,6);1H3,(H,3,4)/p-2
InChIKeyJBVOETOYYUGASV-UHFFFAOYSA-L
XLogP-0.58
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylethanamine;methanol;acetate
CID 19101833
2-methylprop-2-enoate
CID 19005746
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326
bis(2-methylprop-2-enoate);samarium
CID 175299700
sodium;ethene;2-methylprop-2-enoate
CID 23688925
calcium;2-methylprop-2-enoate;chloride
CID 174912380
chromium(3+);2-methylprop-2-enoate;chloride
CID 19738661
CID 159432817
CID 159432817
cadmium(2+);2-(diethylamino)ethanethiol;diacetate
CID 157171436
tris(cyclododecane);bis(2-methylprop-2-enoate)
CID 22328247

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-methylprop-2-enoate;acetate?
The IUPAC name of N,N-diethylethanamine;2-methylprop-2-enoate;acetate (CID 23047096) is N,N-diethylethanamine;2-methylprop-2-enoate;acetate.
What is the SMILES notation for N,N-diethylethanamine;2-methylprop-2-enoate;acetate?
The canonical SMILES for N,N-diethylethanamine;2-methylprop-2-enoate;acetate is C=C(C)C(=O)[O-].CC(=O)[O-].CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2-methylprop-2-enoate;acetate?
The InChIKey is JBVOETOYYUGASV-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H15N.C4H6O2.C2H4O2/c1-4-7(5-2)6-3;1-3(2)4(5)6;1-2(3)4/h4-6H2,1-3H3;1H2,2H3,(H,5,6);1H3,(H,3,4)/p-2.
What are the key properties of N,N-diethylethanamine;2-methylprop-2-enoate;acetate?
N,N-diethylethanamine;2-methylprop-2-enoate;acetate has a molecular weight of 245.32 g/mol, XLogP of -0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-methylprop-2-enoate;acetate is sourced from PubChem (CID 23047096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).