1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid

C10H14O5 — CID 158191675

IUPAC1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C10H14O5/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
InChIKeyYOMBPWGVXDNOQA-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.73
Rot. Bonds3

About 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid

1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 158191675) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
PubChem CID158191675
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1(C(=O)O)C1CO1
InChIInChI=1S/C10H14O5/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
InChIKeyYOMBPWGVXDNOQA-UHFFFAOYSA-N
XLogP0.73
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
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 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid (CID 158191675) is 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid is O=C(O)C1CCCCC1(C(=O)O)C1CO1.
What is the InChIKey of 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is YOMBPWGVXDNOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c11-8(12)6-3-1-2-4-10(6,9(13)14)7-5-15-7/h6-7H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid?
1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 158191675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).