1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C11H12O5 — CID 150625648

IUPAC1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=CC1(CC1CO1)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(13)8-3-1-2-4-11(8,10(14)15)5-7-6-16-7/h1-4,7-8H,5-6H2,(H,12,13)(H,14,15)
InChIKeyIWVFDOHEHYSRSL-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.67
Rot. Bonds4

About 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 150625648) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID150625648
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=CC1(CC1CO1)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(13)8-3-1-2-4-11(8,10(14)15)5-7-6-16-7/h1-4,7-8H,5-6H2,(H,12,13)(H,14,15)
InChIKeyIWVFDOHEHYSRSL-UHFFFAOYSA-N
XLogP0.67
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.67
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-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 150625648) is 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=CC=CC1(CC1CO1)C(=O)O.
What is the InChIKey of 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is IWVFDOHEHYSRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-9(13)8-3-1-2-4-11(8,10(14)15)5-7-6-16-7/h1-4,7-8H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 150625648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).