diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium

C10H20NO2+ — CID 88595815

IUPACdiethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium
SMILESC=CC(=O)C(O)C[N+](C)(CC)CC
InChIInChI=1S/C10H20NO2/c1-5-9(12)10(13)8-11(4,6-2)7-3/h5,10,13H,1,6-8H2,2-4H3/q+1
InChIKeyIRHHYMMIYBYLBW-UHFFFAOYSA-N
MW186.27 g/mol
LogP0.59
Rot. Bonds6

About diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium

diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium (PubChem CID 88595815) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium.

Molecular Properties

Compound Namediethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium
PubChem CID88595815
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Namediethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium
SMILESC=CC(=O)C(O)C[N+](C)(CC)CC
InChIInChI=1S/C10H20NO2/c1-5-9(12)10(13)8-11(4,6-2)7-3/h5,10,13H,1,6-8H2,2-4H3/q+1
InChIKeyIRHHYMMIYBYLBW-UHFFFAOYSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
4,7-dihydroxyoct-1-en-3-one
CID 174876046
(2-amino-3-oxopent-4-enyl)-triethylazanium chloride
CID 161230326
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
CID 23191450
2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium
CID 174378368
6-[dichloro(methyl)silyl]-4-hydroxyhex-1-en-3-one
CID 87991478
4-methylhex-1-en-3-one
CID 15724302
4-hydroxy-6-(1-hydroxyethoxy)hex-1-en-3-one
CID 174578423
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837

Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium?
The IUPAC name of diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium (CID 88595815) is diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium.
What is the SMILES notation for diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium?
The canonical SMILES for diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium is C=CC(=O)C(O)C[N+](C)(CC)CC.
What is the InChIKey of diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium?
The InChIKey is IRHHYMMIYBYLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO2/c1-5-9(12)10(13)8-11(4,6-2)7-3/h5,10,13H,1,6-8H2,2-4H3/q+1.
What are the key properties of diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium?
diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium has a molecular weight of 186.27 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium is sourced from PubChem (CID 88595815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).