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

C8H13NO2 — CID 146028410

IUPAC(E)-3-(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-RFSWUZDDSA-N
MW155.20 g/mol
LogP1.50
Rot. Bonds3

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

(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one (PubChem CID 146028410) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
PubChem CID146028410
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-3-(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-RFSWUZDDSA-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-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron
CID 154442383
(E)-3-[[3-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-2-[[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]methyl]-2-methylpropyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135452556
(3E)-6-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-3-(1-hydroxyethylidene)-4,4-dimethylhexan-2-one
CID 137096034
(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135452557
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;acetic acid;3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;(E)-3-[2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron;methane;methanol;pentane-2,4-dione
CID 162020276
3-(ethyliminomethyl)but-3-enoic acid
CID 154029010
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
2-(ethyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienoic acid
CID 150509741
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 137328311
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
(2Z,4Z)-4-bromo-N-ethyl-2-methylhexa-2,4-dien-1-imine
CID 166661835

Frequently Asked Questions

What is the IUPAC name of (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one (CID 146028410) is (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one is CC/N=C/C(C(C)=O)=C(/C)O.
What is the InChIKey of (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
The InChIKey is OBBFRVZBXSHUFJ-RFSWUZDDSA-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 (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one?
(E)-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 (E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 146028410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).