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

C13H21NO5 — CID 71660813

IUPAC1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C13H21NO5/c1-17-12(15)4-5-13(16)19-9-3-2-6-14-7-10-18-11-8-14/h4-5H,2-3,6-11H2,1H3/b5-4+
InChIKeyVHYQFUXOHDWOPQ-SNAWJCMRSA-N
MW271.31 g/mol
LogP0.37
Rot. Bonds7

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

1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (PubChem CID 71660813) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
PubChem CID71660813
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C13H21NO5/c1-17-12(15)4-5-13(16)19-9-3-2-6-14-7-10-18-11-8-14/h4-5H,2-3,6-11H2,1H3/b5-4+
InChIKeyVHYQFUXOHDWOPQ-SNAWJCMRSA-N
XLogP0.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.37
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-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (CID 71660813) is 1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCCN1CCOCC1.
What is the InChIKey of 1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The InChIKey is VHYQFUXOHDWOPQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H21NO5/c1-17-12(15)4-5-13(16)19-9-3-2-6-14-7-10-18-11-8-14/h4-5H,2-3,6-11H2,1H3/b5-4+.
What are the key properties of 1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
1-O-methyl 4-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate has a molecular weight of 271.31 g/mol, XLogP of 0.37, 7 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-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 71660813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).