2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid

C13H20O6 — CID 19021223

IUPAC2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid
SMILESO=C(O)CCC(CCC1CO1)(CCC1CO1)C(=O)O
InChIInChI=1S/C13H20O6/c14-11(15)3-6-13(12(16)17,4-1-9-7-18-9)5-2-10-8-19-10/h9-10H,1-8H2,(H,14,15)(H,16,17)
InChIKeyKPMGPJXJCGKGRE-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.28
Rot. Bonds10

About 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid

2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid (PubChem CID 19021223) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid
PubChem CID19021223
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid
SMILESO=C(O)CCC(CCC1CO1)(CCC1CO1)C(=O)O
InChIInChI=1S/C13H20O6/c14-11(15)3-6-13(12(16)17,4-1-9-7-18-9)5-2-10-8-19-10/h9-10H,1-8H2,(H,14,15)(H,16,17)
InChIKeyKPMGPJXJCGKGRE-UHFFFAOYSA-N
XLogP1.28
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid?
The IUPAC name of 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid (CID 19021223) is 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid.
What is the SMILES notation for 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid?
The canonical SMILES for 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid is O=C(O)CCC(CCC1CO1)(CCC1CO1)C(=O)O.
What is the InChIKey of 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid?
The InChIKey is KPMGPJXJCGKGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c14-11(15)3-6-13(12(16)17,4-1-9-7-18-9)5-2-10-8-19-10/h9-10H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid?
2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(oxiran-2-yl)ethyl]pentanedioic acid is sourced from PubChem (CID 19021223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).