About calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde
calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde (PubChem CID 174715871) has the molecular formula C11H16CaO
and a molecular weight of 204.33 g/mol. Its IUPAC name is calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde.
Molecular Properties
| Compound Name | calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde |
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| PubChem CID | 174715871 |
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| Molecular Formula | C11H16CaO |
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| Molecular Weight | 204.33 g/mol |
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| Exact Mass | 204.08 |
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| IUPAC Name | calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde |
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| SMILES | CCCC1=CC=CC(C=O)C=C1.[Ca+2].[H-].[H-] |
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| InChI | InChI=1S/C11H14O.Ca.2H/c1-2-4-10-5-3-6-11(9-12)8-7-10;;;/h3,5-9,11H,2,4H2,1H3;;;/q;+2;2*-1 |
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| InChIKey | TXRUCFBMOZCAKQ-UHFFFAOYSA-N |
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| XLogP | 2.50 |
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| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 204.33 |
| LogP ≤ 5 | 2.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde?
The IUPAC name of calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde (CID 174715871) is calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde.
What is the SMILES notation for calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde?
The canonical SMILES for calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde is CCCC1=CC=CC(C=O)C=C1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde?
The InChIKey is TXRUCFBMOZCAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.Ca.2H/c1-2-4-10-5-3-6-11(9-12)8-7-10;;;/h3,5-9,11H,2,4H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde?
calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde has a molecular weight of 204.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 174715871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).