3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron

C14H20FeN2O4 — CID 154442383

IUPAC3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron
SMILESCC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O.[Fe]
InChIInChI=1S/C14H20N2O4.Fe/c1-9(17)13(10(2)18)7-15-5-6-16-8-14(11(3)19)12(4)20;/h7-8,17,19H,5-6H2,1-4H3;/b13-9?,14-11?,15-7+,16-8+;
InChIKeyKWOHPTZPBZJOGP-DELRTOFRSA-N
MW336.17 g/mol
LogP1.97
Rot. Bonds7

About 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron

3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron (PubChem CID 154442383) has the molecular formula C14H20FeN2O4 and a molecular weight of 336.17 g/mol. Its IUPAC name is 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron.

Molecular Properties

Compound Name3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron
PubChem CID154442383
Molecular FormulaC14H20FeN2O4
Molecular Weight336.17 g/mol
Exact Mass336.08
IUPAC Name3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron
SMILESCC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O.[Fe]
InChIInChI=1S/C14H20N2O4.Fe/c1-9(17)13(10(2)18)7-15-5-6-16-8-14(11(3)19)12(4)20;/h7-8,17,19H,5-6H2,1-4H3;/b13-9?,14-11?,15-7+,16-8+;
InChIKeyKWOHPTZPBZJOGP-DELRTOFRSA-N
XLogP1.97
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
CID 146028410
(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
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
(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
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
disodium;2-[2-(carboxylatomethylideneamino)ethylimino]acetate
CID 87597147
(Z)-3-[[(1R,2R)-2-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 172885175
acetic acid;2-(ethylideneamino)ethanamine
CID 174738996
[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
CID 136666146
4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one
CID 135438694

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron?
The IUPAC name of 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron (CID 154442383) is 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron.
What is the SMILES notation for 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron?
The canonical SMILES for 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron is CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O.[Fe].
What is the InChIKey of 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron?
The InChIKey is KWOHPTZPBZJOGP-DELRTOFRSA-N. The full InChI is InChI=1S/C14H20N2O4.Fe/c1-9(17)13(10(2)18)7-15-5-6-16-8-14(11(3)19)12(4)20;/h7-8,17,19H,5-6H2,1-4H3;/b13-9?,14-11?,15-7+,16-8+;.
What are the key properties of 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron?
3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron has a molecular weight of 336.17 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron is sourced from PubChem (CID 154442383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).