(E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid

C8H15NO4 — CID 154635925

IUPAC(E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid
SMILESCN(C)CCOC(O)/C=C/C(=O)O
InChIInChI=1S/C8H15NO4/c1-9(2)5-6-13-8(12)4-3-7(10)11/h3-4,8,12H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyMFWLKKUAAYSUBW-ONEGZZNKSA-N
MW189.21 g/mol
LogP-0.48
Rot. Bonds6

About (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid

(E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid (PubChem CID 154635925) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid
PubChem CID154635925
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid
SMILESCN(C)CCOC(O)/C=C/C(=O)O
InChIInChI=1S/C8H15NO4/c1-9(2)5-6-13-8(12)4-3-7(10)11/h3-4,8,12H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyMFWLKKUAAYSUBW-ONEGZZNKSA-N
XLogP-0.48
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine
CID 16641113
acetic acid;2-methoxy-N,N-dimethylethanamine
CID 173078438
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
CID 20841178
bis[2-(dimethylamino)ethyl] 2,3-dihydroxybutanedioate
CID 174588921
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
12-(dimethylamino)dodec-2-enoic acid
CID 91299385
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
2-(dimethylamino)ethyl 2-hydroxypropanoate
CID 14179203
5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
CID 54392979
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-anilino-2-phenylacetate
CID 13004541
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid?
The IUPAC name of (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid (CID 154635925) is (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid is CN(C)CCOC(O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid?
The InChIKey is MFWLKKUAAYSUBW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15NO4/c1-9(2)5-6-13-8(12)4-3-7(10)11/h3-4,8,12H,5-6H2,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid?
(E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(dimethylamino)ethoxy]-4-hydroxybut-2-enoic acid is sourced from PubChem (CID 154635925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).