1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate

C12H19NO5 — CID 71711669

IUPAC1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCN1CCOCC1
InChIInChI=1S/C12H19NO5/c1-16-11(14)3-4-12(15)18-8-2-5-13-6-9-17-10-7-13/h3-4H,2,5-10H2,1H3/b4-3+
InChIKeyPRMNHBZFVYAGGY-ONEGZZNKSA-N
MW257.29 g/mol
LogP-0.02
Rot. Bonds6

About 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate

1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate (PubChem CID 71711669) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate
PubChem CID71711669
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCN1CCOCC1
InChIInChI=1S/C12H19NO5/c1-16-11(14)3-4-12(15)18-8-2-5-13-6-9-17-10-7-13/h3-4H,2,5-10H2,1H3/b4-3+
InChIKeyPRMNHBZFVYAGGY-ONEGZZNKSA-N
XLogP-0.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate (CID 71711669) is 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCN1CCOCC1.
What is the InChIKey of 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate?
The InChIKey is PRMNHBZFVYAGGY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19NO5/c1-16-11(14)3-4-12(15)18-8-2-5-13-6-9-17-10-7-13/h3-4H,2,5-10H2,1H3/b4-3+.
What are the key properties of 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate?
1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate has a molecular weight of 257.29 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 71711669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).