About (E)-oct-2-enal
(E)-oct-2-enal (PubChem CID 5283324) has the molecular formula C8H14O
and a molecular weight of 126.20 g/mol. Its IUPAC name is (E)-oct-2-enal.
Molecular Properties
| Compound Name | (E)-oct-2-enal |
|---|
| PubChem CID | 5283324 |
|---|
| Molecular Formula | C8H14O |
|---|
| Molecular Weight | 126.20 g/mol |
|---|
| Exact Mass | 126.10 |
|---|
| IUPAC Name | (E)-oct-2-enal |
|---|
| SMILES | CCCCC/C=C/C=O |
|---|
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ |
|---|
| InChIKey | LVBXEMGDVWVTGY-VOTSOKGWSA-N |
|---|
| XLogP | 2.32 |
|---|
| TPSA | 17.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 9 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 126.20 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of (E)-oct-2-enal?
The IUPAC name of (E)-oct-2-enal (CID 5283324) is (E)-oct-2-enal.
What is the SMILES notation for (E)-oct-2-enal?
The canonical SMILES for (E)-oct-2-enal is CCCCC/C=C/C=O.
What is the InChIKey of (E)-oct-2-enal?
The InChIKey is LVBXEMGDVWVTGY-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+.
What are the key properties of (E)-oct-2-enal?
(E)-oct-2-enal has a molecular weight of 126.20 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-oct-2-enal is sourced from PubChem (CID 5283324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).