(E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid

C9H13NO5 — CID 90455859

IUPAC(E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid
SMILESCCC(=O)NCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H13NO5/c1-2-7(11)10-5-6-15-9(14)4-3-8(12)13/h3-4H,2,5-6H2,1H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyMZCJXAVQKKRKHK-ONEGZZNKSA-N
MW215.20 g/mol
LogP-0.30
Rot. Bonds6

About (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid

(E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid (PubChem CID 90455859) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid
PubChem CID90455859
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid
SMILESCCC(=O)NCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H13NO5/c1-2-7(11)10-5-6-15-9(14)4-3-8(12)13/h3-4H,2,5-6H2,1H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyMZCJXAVQKKRKHK-ONEGZZNKSA-N
XLogP-0.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
CID 87309385
CID 87309385
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
CID 87622637

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid (CID 90455859) is (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid is CCC(=O)NCCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid?
The InChIKey is MZCJXAVQKKRKHK-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13NO5/c1-2-7(11)10-5-6-15-9(14)4-3-8(12)13/h3-4H,2,5-6H2,1H3,(H,10,11)(H,12,13)/b4-3+.
What are the key properties of (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid?
(E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(propanoylamino)ethoxy]but-2-enoic acid is sourced from PubChem (CID 90455859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).