(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one

C9H15NO2 — CID 137274207

IUPAC(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one
SMILESCC/N=C(C)/C(C(C)=O)=C(/C)O
InChIInChI=1S/C9H15NO2/c1-5-10-6(2)9(7(3)11)8(4)12/h11H,5H2,1-4H3/b9-7+,10-6+
InChIKeyGPVBBZZVVWIEFD-IDXDHNASSA-N
MW169.22 g/mol
LogP1.89
Rot. Bonds3

About (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one

(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one (PubChem CID 137274207) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one
PubChem CID137274207
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one
SMILESCC/N=C(C)/C(C(C)=O)=C(/C)O
InChIInChI=1S/C9H15NO2/c1-5-10-6(2)9(7(3)11)8(4)12/h11H,5H2,1-4H3/b9-7+,10-6+
InChIKeyGPVBBZZVVWIEFD-IDXDHNASSA-N
XLogP1.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid
CID 173391999
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
2-propyliminopropanoic acid
CID 91004291
2-amino-2-ethyliminoacetic acid
CID 12538241
(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
CID 146028410
3-[2-methyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
CID 57234369
CID 174465179
CID 174465179
ethanol;bis(2-oxopropanoic acid)
CID 159682391
(E)-3,5-dimethylhept-4-en-2-one
CID 87291087
2-ethylimino-2-methylsulfanylacetic acid
CID 87606633
2-(2-methylpropylimino)propanoic acid
CID 45086648
N-ethyl-3-methylidenehepta-4,6-dien-2-imine
CID 123979704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one (CID 137274207) is (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one is CC/N=C(C)/C(C(C)=O)=C(/C)O.
What is the InChIKey of (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
The InChIKey is GPVBBZZVVWIEFD-IDXDHNASSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-10-6(2)9(7(3)11)8(4)12/h11H,5H2,1-4H3/b9-7+,10-6+.
What are the key properties of (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one?
(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 137274207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).