3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid

C12H18O5 — CID 22450147

IUPAC3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid
SMILESO=C(O)CCC1OC1(C(=O)O)C1CCCCC1
InChIInChI=1S/C12H18O5/c13-10(14)7-6-9-12(17-9,11(15)16)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,14)(H,15,16)
InChIKeyKFZDHSQHGLRGJQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.65
Rot. Bonds5

About 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid

3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid (PubChem CID 22450147) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid
PubChem CID22450147
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid
SMILESO=C(O)CCC1OC1(C(=O)O)C1CCCCC1
InChIInChI=1S/C12H18O5/c13-10(14)7-6-9-12(17-9,11(15)16)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,14)(H,15,16)
InChIKeyKFZDHSQHGLRGJQ-UHFFFAOYSA-N
XLogP1.65
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.65
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 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid (CID 22450147) is 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid is O=C(O)CCC1OC1(C(=O)O)C1CCCCC1.
What is the InChIKey of 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid?
The InChIKey is KFZDHSQHGLRGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c13-10(14)7-6-9-12(17-9,11(15)16)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid?
3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-2-cyclohexyloxirane-2-carboxylic acid is sourced from PubChem (CID 22450147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).