4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate

C13H17NO6 — CID 90411210

IUPAC4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCCN1C(=O)CCC1=O
InChIInChI=1S/C13H17NO6/c1-19-12(17)6-7-13(18)20-9-3-2-8-14-10(15)4-5-11(14)16/h6-7H,2-5,8-9H2,1H3/b7-6+
InChIKeyLFUSEDBVXGLZNN-VOTSOKGWSA-N
MW283.28 g/mol
LogP0.19
Rot. Bonds7

About 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate

4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90411210) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90411210
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCCN1C(=O)CCC1=O
InChIInChI=1S/C13H17NO6/c1-19-12(17)6-7-13(18)20-9-3-2-8-14-10(15)4-5-11(14)16/h6-7H,2-5,8-9H2,1H3/b7-6+
InChIKeyLFUSEDBVXGLZNN-VOTSOKGWSA-N
XLogP0.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.19
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate (CID 90411210) is 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCCN1C(=O)CCC1=O.
What is the InChIKey of 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is LFUSEDBVXGLZNN-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO6/c1-19-12(17)6-7-13(18)20-9-3-2-8-14-10(15)4-5-11(14)16/h6-7H,2-5,8-9H2,1H3/b7-6+.
What are the key properties of 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 283.28 g/mol, XLogP of 0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(2,5-dioxopyrrolidin-1-yl)butyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90411210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).