(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

C23H33N3O6 — CID 135452556

IUPAC(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
SMILESCC(=O)C(/C=N/CC(C)(C/N=C/C(C(C)=O)=C(/C)O)C/N=C/C(C(C)=O)=C(/C)O)=C(\C)O
InChIInChI=1S/C23H33N3O6/c1-14(27)20(15(2)28)8-24-11-23(7,12-25-9-21(16(3)29)17(4)30)13-26-10-22(18(5)31)19(6)32/h8-10,27,29,31H,11-13H2,1-7H3/b20-14+,21-16+,22-18+,24-8+,25-9+,26-10+
InChIKeyIZDTYAFNHQXATP-KOUWQQRRSA-N
MW447.53 g/mol
LogP3.47
Rot. Bonds12

About (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

(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 (PubChem CID 135452556) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135452556
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(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
SMILESCC(=O)C(/C=N/CC(C)(C/N=C/C(C(C)=O)=C(/C)O)C/N=C/C(C(C)=O)=C(/C)O)=C(\C)O
InChIInChI=1S/C23H33N3O6/c1-14(27)20(15(2)28)8-24-11-23(7,12-25-9-21(16(3)29)17(4)30)13-26-10-22(18(5)31)19(6)32/h8-10,27,29,31H,11-13H2,1-7H3/b20-14+,21-16+,22-18+,24-8+,25-9+,26-10+
InChIKeyIZDTYAFNHQXATP-KOUWQQRRSA-N
XLogP3.47
TPSA148.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
CID 146028410
(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
(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
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
(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
[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
(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135408308
(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135737510

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C(/C=N/CC(C)(C/N=C/C(C(C)=O)=C(/C)O)C/N=C/C(C(C)=O)=C(/C)O)=C(\C)O.
What is the InChIKey of (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?
The InChIKey is IZDTYAFNHQXATP-KOUWQQRRSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-14(27)20(15(2)28)8-24-11-23(7,12-25-9-21(16(3)29)17(4)30)13-26-10-22(18(5)31)19(6)32/h8-10,27,29,31H,11-13H2,1-7H3/b20-14+,21-16+,22-18+,24-8+,25-9+,26-10+.
What are the key properties of (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?
(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 has a molecular weight of 447.53 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135452556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).