2,3-bis(oxiran-2-ylmethyl)hexanedioic acid

C12H18O6 — CID 21452027

IUPAC2,3-bis(oxiran-2-ylmethyl)hexanedioic acid
SMILESO=C(O)CCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C12H18O6/c13-11(14)2-1-7(3-8-5-17-8)10(12(15)16)4-9-6-18-9/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyOUXAFBQWIKRZGH-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.75
Rot. Bonds9

About 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid

2,3-bis(oxiran-2-ylmethyl)hexanedioic acid (PubChem CID 21452027) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid.

Molecular Properties

Compound Name2,3-bis(oxiran-2-ylmethyl)hexanedioic acid
PubChem CID21452027
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2,3-bis(oxiran-2-ylmethyl)hexanedioic acid
SMILESO=C(O)CCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C12H18O6/c13-11(14)2-1-7(3-8-5-17-8)10(12(15)16)4-9-6-18-9/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyOUXAFBQWIKRZGH-UHFFFAOYSA-N
XLogP0.75
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid?
The IUPAC name of 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid (CID 21452027) is 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid.
What is the SMILES notation for 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid?
The canonical SMILES for 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid is O=C(O)CCC(CC1CO1)C(CC1CO1)C(=O)O.
What is the InChIKey of 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid?
The InChIKey is OUXAFBQWIKRZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c13-11(14)2-1-7(3-8-5-17-8)10(12(15)16)4-9-6-18-9/h7-10H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid?
2,3-bis(oxiran-2-ylmethyl)hexanedioic acid has a molecular weight of 258.27 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(oxiran-2-ylmethyl)hexanedioic acid is sourced from PubChem (CID 21452027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).