CID 173140007
C45H66AlO6 — CID 173140007
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESCCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.[Al]
InChIInChI=1S/3C15H22O2.Al/c3*1-2-3-4-5-6-7-9-13-10-8-11-14(12-16)15(13)17;/h3*8,10-12,17H,2-7,9H2,1H3;
InChIKeyKAFNSYZRLALQLD-UHFFFAOYSA-N
MW730.00 g/mol
LogP11.94
Rot. Bonds24
About CID 173140007
CID 173140007 (PubChem CID 173140007) has the molecular formula C45H66AlO6 and a molecular weight of 730.00 g/mol.
Molecular Properties
| Compound Name | CID 173140007 |
|---|---|
| PubChem CID | 173140007 |
| Molecular Formula | C45H66AlO6 |
| Molecular Weight | 730.00 g/mol |
| Exact Mass | 729.47 |
| IUPAC Name | — |
| SMILES | CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.[Al] |
| InChI | InChI=1S/3C15H22O2.Al/c3*1-2-3-4-5-6-7-9-13-10-8-11-14(12-16)15(13)17;/h3*8,10-12,17H,2-7,9H2,1H3; |
| InChIKey | KAFNSYZRLALQLD-UHFFFAOYSA-N |
| XLogP | 11.94 |
| TPSA | 111.90 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 730.00 |
| LogP ≤ 5 | 11.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of CID 173140007?
The IUPAC name of CID 173140007 (CID 173140007) is not available.
What is the SMILES notation for CID 173140007?
The canonical SMILES for CID 173140007 is CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.CCCCCCCCc1cccc(C=O)c1O.[Al].
What is the InChIKey of CID 173140007?
The InChIKey is KAFNSYZRLALQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H22O2.Al/c3*1-2-3-4-5-6-7-9-13-10-8-11-14(12-16)15(13)17;/h3*8,10-12,17H,2-7,9H2,1H3;.
What are the key properties of CID 173140007?
CID 173140007 has a molecular weight of 730.00 g/mol, XLogP of 11.94, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173140007 is sourced from PubChem (CID 173140007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 173140007 — identifiers, structure, computed properties (public domain)
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