(E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid

C10H17NO4 — CID 107198549

IUPAC(E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCCCCO)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO4/c1-11(7-3-2-4-8-12)9(13)5-6-10(14)15/h5-6,12H,2-4,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyYZTZTDMXBYWASC-AATRIKPKSA-N
MW215.25 g/mol
LogP0.25
Rot. Bonds7

About (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid

(E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 107198549) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID107198549
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCCCCO)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO4/c1-11(7-3-2-4-8-12)9(13)5-6-10(14)15/h5-6,12H,2-4,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyYZTZTDMXBYWASC-AATRIKPKSA-N
XLogP0.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid (CID 107198549) is (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid is CN(CCCCCO)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is YZTZTDMXBYWASC-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO4/c1-11(7-3-2-4-8-12)9(13)5-6-10(14)15/h5-6,12H,2-4,7-8H2,1H3,(H,14,15)/b6-5+.
What are the key properties of (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-hydroxypentyl(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 107198549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).