2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid

C13H18O6 — CID 87081501

IUPAC2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(CC2CO2)C(C(=O)O)C1CC1CO1
InChIInChI=1S/C13H18O6/c14-12(15)10-2-6(1-7-4-18-7)11(13(16)17)9(10)3-8-5-19-8/h6-11H,1-5H2,(H,14,15)(H,16,17)
InChIKeyINJIRHZDKVIJTF-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.60
Rot. Bonds6

About 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid

2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid (PubChem CID 87081501) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid
PubChem CID87081501
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(CC2CO2)C(C(=O)O)C1CC1CO1
InChIInChI=1S/C13H18O6/c14-12(15)10-2-6(1-7-4-18-7)11(13(16)17)9(10)3-8-5-19-8/h6-11H,1-5H2,(H,14,15)(H,16,17)
InChIKeyINJIRHZDKVIJTF-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
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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Related Compounds

2,2-Bis[2-(oxiran-2-yl)ethyl]pentanedioic acid
CID 19021223
2,3-Bis(oxiran-2-ylmethyl)hexanedioic acid
CID 21452027
1,2-Bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid
CID 87081500
2,3-Bis(oxiran-2-ylmethyl)decanedioic acid
CID 87140371
2,3-Bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 87214899
2,3-Bis(oxiran-2-ylmethyl)dodecanedioic acid
CID 87235782
2,3-Bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid
CID 87743048
2,4-Bis(oxiran-2-ylmethyl)cyclohexane-1,3-dicarboxylic acid
CID 87748884
2,3-Bis(oxiran-2-ylmethyl)nonanedioic acid
CID 88067685
2,3-Bis(oxiran-2-ylmethyl)pentanedioic acid
CID 88479393
2,2,3-Trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid
CID 88803463
3-[1,2,2-Tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid
CID 142634842

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid (CID 87081501) is 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid is O=C(O)C1CC(CC2CO2)C(C(=O)O)C1CC1CO1.
What is the InChIKey of 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
The InChIKey is INJIRHZDKVIJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c14-12(15)10-2-6(1-7-4-18-7)11(13(16)17)9(10)3-8-5-19-8/h6-11H,1-5H2,(H,14,15)(H,16,17).
What are the key properties of 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid?
2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(oxiran-2-ylmethyl)cyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 87081501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).