2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid

C10H15NO6 — CID 88946202

IUPAC2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid
SMILESO=C/C=C\C(=O)NCCOCCOCC(=O)O
InChIInChI=1S/C10H15NO6/c12-4-1-2-9(13)11-3-5-16-6-7-17-8-10(14)15/h1-2,4H,3,5-8H2,(H,11,13)(H,14,15)/b2-1-
InChIKeyHJNDDOCCZRSSMG-UPHRSURJSA-N
MW245.23 g/mol
LogP-1.02
Rot. Bonds10

About 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 88946202) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid
PubChem CID88946202
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid
SMILESO=C/C=C\C(=O)NCCOCCOCC(=O)O
InChIInChI=1S/C10H15NO6/c12-4-1-2-9(13)11-3-5-16-6-7-17-8-10(14)15/h1-2,4H,3,5-8H2,(H,11,13)(H,14,15)/b2-1-
InChIKeyHJNDDOCCZRSSMG-UPHRSURJSA-N
XLogP-1.02
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(prop-2-en-1-ylamino)ethoxy]acetic acid
CID 7357751
13-Oxo-3,6,9-trioxa-12-azapentadec-14-en-1-oic acid
CID 20667275
2-[2-[2-[4-(2,5-Dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 59709134
Butyl 2-(but-2-enoylamino)-2-hydroxyacetate
CID 86742297
Methyl 2-(but-2-enoylamino)-2-hydroxyacetate
CID 140353778
(Z)-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobut-2-enoic acid
CID 144780874
formaldehyde;2-O-[2-(prop-2-enoylamino)ethyl] 1-O-[2-(prop-2-enylamino)ethyl] oxalate
CID 144859324
2-(But-2-enoylamino)-2-methoxyacetic acid
CID 154412516
2-[2-(2-Aminoethoxy)ethoxy]acetic acid;pyrrole-2,5-dione
CID 175014201
2-Oxo-2-[2-(prop-2-enoylamino)ethoxy]acetic acid
CID 176101600
1-O-ethyl 2-O-[2-(prop-2-enoylamino)ethyl] oxalate
CID 176101601
(E)-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobut-2-enoic acid
CID 60942129

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid (CID 88946202) is 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid is O=C/C=C\C(=O)NCCOCCOCC(=O)O.
What is the InChIKey of 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid?
The InChIKey is HJNDDOCCZRSSMG-UPHRSURJSA-N. The full InChI is InChI=1S/C10H15NO6/c12-4-1-2-9(13)11-3-5-16-6-7-17-8-10(14)15/h1-2,4H,3,5-8H2,(H,11,13)(H,14,15)/b2-1-.
What are the key properties of 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 245.23 g/mol, XLogP of -1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 88946202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).