1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C17H25NO7 — CID 89174495

IUPAC1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(OCCOCC1CO1)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H25NO7/c1-13(23-10-9-22-11-14-12-24-14)25-17(21)5-3-2-4-8-18-15(19)6-7-16(18)20/h6-7,13-14H,2-5,8-12H2,1H3
InChIKeyPBIMYMHFPGRESW-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.79
Rot. Bonds13

About 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 89174495) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID89174495
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(OCCOCC1CO1)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H25NO7/c1-13(23-10-9-22-11-14-12-24-14)25-17(21)5-3-2-4-8-18-15(19)6-7-16(18)20/h6-7,13-14H,2-5,8-12H2,1H3
InChIKeyPBIMYMHFPGRESW-UHFFFAOYSA-N
XLogP0.79
TPSA94.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 89174495) is 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(OCCOCC1CO1)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is PBIMYMHFPGRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-13(23-10-9-22-11-14-12-24-14)25-17(21)5-3-2-4-8-18-15(19)6-7-16(18)20/h6-7,13-14H,2-5,8-12H2,1H3.
What are the key properties of 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 355.39 g/mol, XLogP of 0.79, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxiran-2-ylmethoxy)ethoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 89174495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).