4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid

C13H18O4 — CID 87396316

IUPAC4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCC(CC2CO2)C(CC2CO2)C1
InChIInChI=1S/C13H18O4/c14-13(15)9-2-1-8(4-11-6-16-11)10(3-9)5-12-7-17-12/h2,8,10-12H,1,3-7H2,(H,14,15)
InChIKeyOPWRZEQOSQTRFU-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.60
Rot. Bonds5

About 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid

4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid (PubChem CID 87396316) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
PubChem CID87396316
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCC(CC2CO2)C(CC2CO2)C1
InChIInChI=1S/C13H18O4/c14-13(15)9-2-1-8(4-11-6-16-11)10(3-9)5-12-7-17-12/h2,8,10-12H,1,3-7H2,(H,14,15)
InChIKeyOPWRZEQOSQTRFU-UHFFFAOYSA-N
XLogP1.60
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
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 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid (CID 87396316) is 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid is O=C(O)C1=CCC(CC2CO2)C(CC2CO2)C1.
What is the InChIKey of 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
The InChIKey is OPWRZEQOSQTRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-13(15)9-2-1-8(4-11-6-16-11)10(3-9)5-12-7-17-12/h2,8,10-12H,1,3-7H2,(H,14,15).
What are the key properties of 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid?
4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 87396316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).