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

C14H20N2O4 — CID 135451575

IUPAC3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O
InChIInChI=1S/C14H20N2O4/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+
InChIKeyWONQCBHLXHSRQS-CEEHVPGBSA-N
MW280.32 g/mol
LogP1.97
Rot. Bonds7

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

3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135451575) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135451575
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O
InChIInChI=1S/C14H20N2O4/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+
InChIKeyWONQCBHLXHSRQS-CEEHVPGBSA-N
XLogP1.97
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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?
The IUPAC name of 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one (CID 135451575) is 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/CC/N=C/C(C(C)=O)=C(C)O)=C(C)O.
What is the InChIKey of 3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is WONQCBHLXHSRQS-CEEHVPGBSA-N. The full InChI is InChI=1S/C14H20N2O4/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?
3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 280.32 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 is sourced from PubChem (CID 135451575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).