N,N-diethylethanamine;3-oxobutanoate

C10H20NO3- — CID 19857191

IUPACN,N-diethylethanamine;3-oxobutanoate
SMILESCC(=O)CC(=O)[O-].CCN(CC)CC
InChIInChI=1S/C6H15N.C4H6O3/c1-4-7(5-2)6-3;1-3(5)2-4(6)7/h4-6H2,1-3H3;2H2,1H3,(H,6,7)/p-1
InChIKeyQIZZJBMDZWWXBV-UHFFFAOYSA-M
MW202.27 g/mol
LogP0.06
Rot. Bonds5

About N,N-diethylethanamine;3-oxobutanoate

N,N-diethylethanamine;3-oxobutanoate (PubChem CID 19857191) has the molecular formula C10H20NO3- and a molecular weight of 202.27 g/mol. Its IUPAC name is N,N-diethylethanamine;3-oxobutanoate.

Molecular Properties

Compound NameN,N-diethylethanamine;3-oxobutanoate
PubChem CID19857191
Molecular FormulaC10H20NO3-
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC NameN,N-diethylethanamine;3-oxobutanoate
SMILESCC(=O)CC(=O)[O-].CCN(CC)CC
InChIInChI=1S/C6H15N.C4H6O3/c1-4-7(5-2)6-3;1-3(5)2-4(6)7/h4-6H2,1-3H3;2H2,1H3,(H,6,7)/p-1
InChIKeyQIZZJBMDZWWXBV-UHFFFAOYSA-M
XLogP0.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylethanamine;methanol;acetate
CID 19101833
hexakis(3-oxobutanoate);tungsten
CID 173116333
nickel(2+);3-oxobutanoate
CID 22242614
barium(2+);bis(3-oxobutanoate)
CID 87577047
tris(3-oxobutanoate);vanadium
CID 14671412
pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
N,N-diethylethanamine;2-methylprop-2-enoate;acetate
CID 23047096
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
N,N-diethylethanamine;N-methylacetamide
CID 19745535
3-oxobutanoate;prop-2-enoate
CID 21216987
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-oxobutanoate?
The IUPAC name of N,N-diethylethanamine;3-oxobutanoate (CID 19857191) is N,N-diethylethanamine;3-oxobutanoate.
What is the SMILES notation for N,N-diethylethanamine;3-oxobutanoate?
The canonical SMILES for N,N-diethylethanamine;3-oxobutanoate is CC(=O)CC(=O)[O-].CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;3-oxobutanoate?
The InChIKey is QIZZJBMDZWWXBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15N.C4H6O3/c1-4-7(5-2)6-3;1-3(5)2-4(6)7/h4-6H2,1-3H3;2H2,1H3,(H,6,7)/p-1.
What are the key properties of N,N-diethylethanamine;3-oxobutanoate?
N,N-diethylethanamine;3-oxobutanoate has a molecular weight of 202.27 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-oxobutanoate is sourced from PubChem (CID 19857191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).