[(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate

C15H20O3 — CID 134923014

IUPAC[(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate
SMILESO=C[C@@]1(OC(=O)C2CCCCC2)C[C@H]2C=C[C@@H]1C2
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/t11-,13+,15-/m0/s1
InChIKeyULGJTGNVUJAXEY-LNSITVRQSA-N
MW248.32 g/mol
LogP2.64
Rot. Bonds3

About [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate

[(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate (PubChem CID 134923014) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate
PubChem CID134923014
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate
SMILESO=C[C@@]1(OC(=O)C2CCCCC2)C[C@H]2C=C[C@@H]1C2
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/t11-,13+,15-/m0/s1
InChIKeyULGJTGNVUJAXEY-LNSITVRQSA-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 [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate?
The IUPAC name of [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate (CID 134923014) is [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate.
What is the SMILES notation for [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate?
The canonical SMILES for [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate is O=C[C@@]1(OC(=O)C2CCCCC2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate?
The InChIKey is ULGJTGNVUJAXEY-LNSITVRQSA-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/t11-,13+,15-/m0/s1.
What are the key properties of [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate?
[(1S,2R,4S)-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 [(1S,2R,4S)-2-formyl-2-bicyclo[2.2.1]hept-5-enyl] cyclohexanecarboxylate is sourced from PubChem (CID 134923014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).