1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid

C13H18O6 — CID 87081500

IUPAC1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid
SMILESO=C(O)C1CCC(CC2CO2)(C(=O)O)C1CC1CO1
InChIInChI=1S/C13H18O6/c14-11(15)9-1-2-13(12(16)17,4-8-6-19-8)10(9)3-7-5-18-7/h7-10H,1-6H2,(H,14,15)(H,16,17)
InChIKeyWXUDBZYFWGRXCK-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.75
Rot. Bonds6

About 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid

1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid (PubChem CID 87081500) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid
PubChem CID87081500
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid
SMILESO=C(O)C1CCC(CC2CO2)(C(=O)O)C1CC1CO1
InChIInChI=1S/C13H18O6/c14-11(15)9-1-2-13(12(16)17,4-8-6-19-8)10(9)3-7-5-18-7/h7-10H,1-6H2,(H,14,15)(H,16,17)
InChIKeyWXUDBZYFWGRXCK-UHFFFAOYSA-N
XLogP0.75
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.75
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 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
The IUPAC name of 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid (CID 87081500) is 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid is O=C(O)C1CCC(CC2CO2)(C(=O)O)C1CC1CO1.
What is the InChIKey of 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
The InChIKey is WXUDBZYFWGRXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c14-11(15)9-1-2-13(12(16)17,4-8-6-19-8)10(9)3-7-5-18-7/h7-10H,1-6H2,(H,14,15)(H,16,17).
What are the key properties of 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 87081500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).