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

C14H20O6 — CID 87743048

IUPAC2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(CC2CO2)C1CC1CO1
InChIInChI=1S/C14H20O6/c15-13(16)9-1-2-10(14(17)18)12(4-8-6-20-8)11(9)3-7-5-19-7/h7-12H,1-6H2,(H,15,16)(H,17,18)
InChIKeyXKIRPTYRRCGUOW-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.99
Rot. Bonds6

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

2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid (PubChem CID 87743048) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid
PubChem CID87743048
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(CC2CO2)C1CC1CO1
InChIInChI=1S/C14H20O6/c15-13(16)9-1-2-10(14(17)18)12(4-8-6-20-8)11(9)3-7-5-19-7/h7-12H,1-6H2,(H,15,16)(H,17,18)
InChIKeyXKIRPTYRRCGUOW-UHFFFAOYSA-N
XLogP0.99
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.99
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 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid (CID 87743048) is 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid is O=C(O)C1CCC(C(=O)O)C(CC2CO2)C1CC1CO1.
What is the InChIKey of 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid?
The InChIKey is XKIRPTYRRCGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c15-13(16)9-1-2-10(14(17)18)12(4-8-6-20-8)11(9)3-7-5-19-7/h7-12H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid?
2,3-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 0.99, 6 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)cyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 87743048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).