3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one

C8H13NO2 — CID 135536180

IUPAC3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC/N=C/C(C(C)=O)=C(C)O
InChIInChI=1S/C8H13NO2/c1-4-9-5-8(6(2)10)7(3)11/h5,10H,4H2,1-3H3/b8-6?,9-5+
InChIKeyOBBFRVZBXSHUFJ-JUIIZTTKSA-N
MW155.20 g/mol
LogP1.50
Rot. Bonds3

About 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one

3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one (PubChem CID 135536180) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
PubChem CID135536180
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC/N=C/C(C(C)=O)=C(C)O
InChIInChI=1S/C8H13NO2/c1-4-9-5-8(6(2)10)7(3)11/h5,10H,4H2,1-3H3/b8-6?,9-5+
InChIKeyOBBFRVZBXSHUFJ-JUIIZTTKSA-N
XLogP1.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.50
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

3-[(Methylamino)methylidene]pentane-2,4-dione
CID 135468272
5,5-Difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
CID 162541241
N-(2-Acetyl-3-oxobut-1-en-1-yl)urea
CID 135421450
3-Methylaminomethylene-pentane-2,4-dione
CID 135524364
3-(Aminomethylidene)pentane-2,4-dione
CID 135535724
Ckcvjcbjriyydz-uhfffaoysa-
CID 136142389
N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide
CID 135477874
(Z)-4-hydroxy-3-methanimidoylhex-3-en-2-one
CID 139211424
1-(2-Acetyl-3-oxobut-1-en-1-yl)urea
CID 135530434
4-Methylamino-1,1,1-trifluoro-3-(trifluoroacetyl)-3-buten-2-one
CID 136702973
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
CID 177450351
3-[[[3-[(2-Acetyl-3-oxobut-1-enyl)amino]-2-[[(2-acetyl-3-oxobut-1-enyl)amino]methyl]-2-methylpropyl]amino]methylidene]pentane-2,4-dione
CID 135452556

Frequently Asked Questions

What is the IUPAC name of 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one (CID 135536180) is 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one is CC/N=C/C(C(C)=O)=C(C)O.
What is the InChIKey of 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
The InChIKey is OBBFRVZBXSHUFJ-JUIIZTTKSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-9-5-8(6(2)10)7(3)11/h5,10H,4H2,1-3H3/b8-6?,9-5+.
What are the key properties of 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one has a molecular weight of 155.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135536180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).