(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid

C10H17NO3 — CID 103268614

IUPAC(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
SMILESC=C(C)COCCNC/C=C/C(=O)O
InChIInChI=1S/C10H17NO3/c1-9(2)8-14-7-6-11-5-3-4-10(12)13/h3-4,11H,1,5-8H2,2H3,(H,12,13)/b4-3+
InChIKeyCZMRDDIPQXFXHZ-ONEGZZNKSA-N
MW199.25 g/mol
LogP0.81
Rot. Bonds8

About (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid

(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid (PubChem CID 103268614) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
PubChem CID103268614
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
SMILESC=C(C)COCCNC/C=C/C(=O)O
InChIInChI=1S/C10H17NO3/c1-9(2)8-14-7-6-11-5-3-4-10(12)13/h3-4,11H,1,5-8H2,2H3,(H,12,13)/b4-3+
InChIKeyCZMRDDIPQXFXHZ-ONEGZZNKSA-N
XLogP0.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114467162
N,N-dimethyl-2-[2-(2-methylprop-2-enoxy)ethylamino]acetamide
CID 114467467
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
CID 103263935
2-[2-(2-methylprop-2-enoxy)ethylamino]-N-propylacetamide
CID 114467608
3-methoxy-2-[2-(2-methylprop-2-enoxy)ethylamino]propanoic acid
CID 103268606
(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-4-(2-methoxyethoxyamino)but-2-enoic acid
CID 103261688
N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115700214

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid (CID 103268614) is (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid is C=C(C)COCCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid?
The InChIKey is CZMRDDIPQXFXHZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-9(2)8-14-7-6-11-5-3-4-10(12)13/h3-4,11H,1,5-8H2,2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid?
(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103268614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).