(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid

C12H19NO5 — CID 71711598

IUPAC(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C12H19NO5/c14-11(15)3-4-12(16)18-8-2-1-5-13-6-9-17-10-7-13/h3-4H,1-2,5-10H2,(H,14,15)/b4-3+
InChIKeyZQYMYEIONYYAEK-ONEGZZNKSA-N
MW257.29 g/mol
LogP0.28
Rot. Bonds7

About (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid

(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid (PubChem CID 71711598) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
PubChem CID71711598
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C12H19NO5/c14-11(15)3-4-12(16)18-8-2-1-5-13-6-9-17-10-7-13/h3-4H,1-2,5-10H2,(H,14,15)/b4-3+
InChIKeyZQYMYEIONYYAEK-ONEGZZNKSA-N
XLogP0.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
CID 154097579
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
4-O-(2-morpholin-4-ylethyl) 1-O-pentyl (E)-but-2-enedioate
CID 71711808
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
CID 123954244
(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid
CID 142800259
1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
CID 158699616
1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate
CID 158145406
4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122436307
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride
CID 142800262
(Z)-4-amino-4-oxobut-2-enoic acid;2-morpholin-4-ylethanamine
CID 69339798

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid (CID 71711598) is (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCCCCN1CCOCC1.
What is the InChIKey of (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid?
The InChIKey is ZQYMYEIONYYAEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19NO5/c14-11(15)3-4-12(16)18-8-2-1-5-13-6-9-17-10-7-13/h3-4H,1-2,5-10H2,(H,14,15)/b4-3+.
What are the key properties of (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid?
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 71711598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).