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

C14H20O6 — CID 22486615

IUPAC1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1(CC2CO2)CCCCC1(CC1CO1)C(=O)O
InChIInChI=1S/C14H20O6/c15-11(16)13(5-9-7-19-9)3-1-2-4-14(13,12(17)18)6-10-8-20-10/h9-10H,1-8H2,(H,15,16)(H,17,18)
InChIKeyYQSKLOBIOWVBHU-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.28
Rot. Bonds6

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

1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 22486615) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID22486615
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1(CC2CO2)CCCCC1(CC1CO1)C(=O)O
InChIInChI=1S/C14H20O6/c15-11(16)13(5-9-7-19-9)3-1-2-4-14(13,12(17)18)6-10-8-20-10/h9-10H,1-8H2,(H,15,16)(H,17,18)
InChIKeyYQSKLOBIOWVBHU-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
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)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid (CID 22486615) is 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid is O=C(O)C1(CC2CO2)CCCCC1(CC1CO1)C(=O)O.
What is the InChIKey of 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is YQSKLOBIOWVBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c15-11(16)13(5-9-7-19-9)3-1-2-4-14(13,12(17)18)6-10-8-20-10/h9-10H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.28, 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)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 22486615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).