5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid

C10H14O3 — CID 174372992

IUPAC5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CCC(CC2CO2)C1
InChIInChI=1S/C10H14O3/c11-10(12)8-3-1-2-7(4-8)5-9-6-13-9/h1,3,7-9H,2,4-6H2,(H,11,12)
InChIKeyGOEAUERFSFFBSB-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.44
Rot. Bonds3

About 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid

5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 174372992) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID174372992
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CCC(CC2CO2)C1
InChIInChI=1S/C10H14O3/c11-10(12)8-3-1-2-7(4-8)5-9-6-13-9/h1,3,7-9H,2,4-6H2,(H,11,12)
InChIKeyGOEAUERFSFFBSB-UHFFFAOYSA-N
XLogP1.44
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid (CID 174372992) is 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid is O=C(O)C1C=CCC(CC2CO2)C1.
What is the InChIKey of 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is GOEAUERFSFFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-10(12)8-3-1-2-7(4-8)5-9-6-13-9/h1,3,7-9H,2,4-6H2,(H,11,12).
What are the key properties of 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid?
5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174372992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).