(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate

C15H20O3 — CID 74082546

IUPAC(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate
SMILESO=CC1(OC(=O)C2CCCCC2)CC2C=CC1C2
InChIInChI=1S/C15H20O3/c16-10-15(9-11-6-7-13(15)8-11)18-14(17)12-4-2-1-3-5-12/h6-7,10-13H,1-5,8-9H2
InChIKeyULGJTGNVUJAXEY-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.64
Rot. Bonds3

About (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate

(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate (PubChem CID 74082546) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate
PubChem CID74082546
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate
SMILESO=CC1(OC(=O)C2CCCCC2)CC2C=CC1C2
InChIInChI=1S/C15H20O3/c16-10-15(9-11-6-7-13(15)8-11)18-14(17)12-4-2-1-3-5-12/h6-7,10-13H,1-5,8-9H2
InChIKeyULGJTGNVUJAXEY-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate?
The IUPAC name of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate (CID 74082546) is (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate.
What is the SMILES notation for (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate?
The canonical SMILES for (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate is O=CC1(OC(=O)C2CCCCC2)CC2C=CC1C2.
What is the InChIKey of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate?
The InChIKey is ULGJTGNVUJAXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c16-10-15(9-11-6-7-13(15)8-11)18-14(17)12-4-2-1-3-5-12/h6-7,10-13H,1-5,8-9H2.
What are the key properties of (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate?
(2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-2-bicyclo[2.2.1]hept-5-enyl) cyclohexanecarboxylate is sourced from PubChem (CID 74082546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).