About tetradecanoate
tetradecanoate (PubChem CID 4075158) has the molecular formula C14H27O2-
and a molecular weight of 227.37 g/mol. Its IUPAC name is tetradecanoate.
Molecular Properties
| Compound Name | tetradecanoate |
|---|
| PubChem CID | 4075158 |
|---|
| Molecular Formula | C14H27O2- |
|---|
| Molecular Weight | 227.37 g/mol |
|---|
| Exact Mass | 227.20 |
|---|
| IUPAC Name | tetradecanoate |
|---|
| SMILES | CCCCCCCCCCCCCC(=O)[O-] |
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| InChI | InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 |
|---|
| InChIKey | TUNFSRHWOTWDNC-UHFFFAOYSA-M |
|---|
| XLogP | 3.44 |
|---|
| TPSA | 40.13 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 16 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 227.37 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of tetradecanoate?
The IUPAC name of tetradecanoate (CID 4075158) is tetradecanoate.
What is the SMILES notation for tetradecanoate?
The canonical SMILES for tetradecanoate is CCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of tetradecanoate?
The InChIKey is TUNFSRHWOTWDNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1.
What are the key properties of tetradecanoate?
tetradecanoate has a molecular weight of 227.37 g/mol, XLogP of 3.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecanoate is sourced from PubChem (CID 4075158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).