methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate

C12H19NO5 — CID 10422580

IUPACmethyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate
SMILESCOC(=O)CCCCC(O)CN1C(=O)CCC1=O
InChIInChI=1S/C12H19NO5/c1-18-12(17)5-3-2-4-9(14)8-13-10(15)6-7-11(13)16/h9,14H,2-8H2,1H3
InChIKeyHSJSPQMENHQOOG-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.23
Rot. Bonds7

About methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate

methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate (PubChem CID 10422580) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate
PubChem CID10422580
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate
SMILESCOC(=O)CCCCC(O)CN1C(=O)CCC1=O
InChIInChI=1S/C12H19NO5/c1-18-12(17)5-3-2-4-9(14)8-13-10(15)6-7-11(13)16/h9,14H,2-8H2,1H3
InChIKeyHSJSPQMENHQOOG-UHFFFAOYSA-N
XLogP0.23
TPSA83.91 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 ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate?
The IUPAC name of methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate (CID 10422580) is methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate.
What is the SMILES notation for methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate?
The canonical SMILES for methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate is COC(=O)CCCCC(O)CN1C(=O)CCC1=O.
What is the InChIKey of methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate?
The InChIKey is HSJSPQMENHQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-18-12(17)5-3-2-4-9(14)8-13-10(15)6-7-11(13)16/h9,14H,2-8H2,1H3.
What are the key properties of methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate?
methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate has a molecular weight of 257.29 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,5-dioxopyrrolidin-1-yl)-6-hydroxyheptanoate is sourced from PubChem (CID 10422580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).