2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid

C13H20O4 — CID 87214899

IUPAC2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(CC2CO2)C1CC1CO1
InChIInChI=1S/C13H20O4/c14-13(15)11-3-1-2-8(4-9-6-16-9)12(11)5-10-7-17-10/h8-12H,1-7H2,(H,14,15)
InChIKeyZBGAPLZIUAHHPK-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.68
Rot. Bonds5

About 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid

2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 87214899) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID87214899
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(CC2CO2)C1CC1CO1
InChIInChI=1S/C13H20O4/c14-13(15)11-3-1-2-8(4-9-6-16-9)12(11)5-10-7-17-10/h8-12H,1-7H2,(H,14,15)
InChIKeyZBGAPLZIUAHHPK-UHFFFAOYSA-N
XLogP1.68
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 87214899) is 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(CC2CO2)C1CC1CO1.
What is the InChIKey of 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZBGAPLZIUAHHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c14-13(15)11-3-1-2-8(4-9-6-16-9)12(11)5-10-7-17-10/h8-12H,1-7H2,(H,14,15).
What are the key properties of 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87214899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).