(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one

C24H33N3O6 — CID 135452557

IUPAC(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/C1CC(/N=C/C(C(C)=O)=C(/C)O)CC(/N=C/C(C(C)=O)=C(/C)O)C1)=C(/C)O
InChIInChI=1S/C24H33N3O6/c1-13(28)22(14(2)29)10-25-19-7-20(26-11-23(15(3)30)16(4)31)9-21(8-19)27-12-24(17(5)32)18(6)33/h10-12,19-21,28,30,32H,7-9H2,1-6H3/b22-13-,23-15+,24-17+,25-10+,26-11+,27-12+
InChIKeyKTNHMNXNHGBUJO-KKTMEVNRSA-N
MW459.54 g/mol
LogP3.75
Rot. Bonds9

About (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one

(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135452557) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135452557
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/C1CC(/N=C/C(C(C)=O)=C(/C)O)CC(/N=C/C(C(C)=O)=C(/C)O)C1)=C(/C)O
InChIInChI=1S/C24H33N3O6/c1-13(28)22(14(2)29)10-25-19-7-20(26-11-23(15(3)30)16(4)31)9-21(8-19)27-12-24(17(5)32)18(6)33/h10-12,19-21,28,30,32H,7-9H2,1-6H3/b22-13-,23-15+,24-17+,25-10+,26-11+,27-12+
InChIKeyKTNHMNXNHGBUJO-KKTMEVNRSA-N
XLogP3.75
TPSA148.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.75
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
(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
cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 136864301
(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
[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
CID 136666146
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
(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-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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one (CID 135452557) is (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/C1CC(/N=C/C(C(C)=O)=C(/C)O)CC(/N=C/C(C(C)=O)=C(/C)O)C1)=C(/C)O.
What is the InChIKey of (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is KTNHMNXNHGBUJO-KKTMEVNRSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-13(28)22(14(2)29)10-25-19-7-20(26-11-23(15(3)30)16(4)31)9-21(8-19)27-12-24(17(5)32)18(6)33/h10-12,19-21,28,30,32H,7-9H2,1-6H3/b22-13-,23-15+,24-17+,25-10+,26-11+,27-12+.
What are the key properties of (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one?
(Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 459.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3,5-bis[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135452557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).