About dopentacontahectane
dopentacontahectane (PubChem CID 23391374) has the molecular formula C152H306
and a molecular weight of 2134.12 g/mol. Its IUPAC name is dopentacontahectane.
Molecular Properties
| Compound Name | dopentacontahectane |
|---|
| PubChem CID | 23391374 |
|---|
| Molecular Formula | C152H306 |
|---|
| Molecular Weight | 2134.12 g/mol |
|---|
| Exact Mass | 2132.39 |
|---|
| IUPAC Name | dopentacontahectane |
|---|
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|
| InChI | InChI=1S/C152H306/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-152H2,1-2H3 |
|---|
| InChIKey | GQWWZGXXDJJTLB-UHFFFAOYSA-N |
|---|
| XLogP | 59.54 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 149 |
|---|
| Heavy Atoms | 152 |
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| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2134.12 |
| LogP ≤ 5 | 59.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 dopentacontahectane?
The IUPAC name of dopentacontahectane (CID 23391374) is dopentacontahectane.
What is the SMILES notation for dopentacontahectane?
The canonical SMILES for dopentacontahectane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dopentacontahectane?
The InChIKey is GQWWZGXXDJJTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C152H306/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-152H2,1-2H3.
What are the key properties of dopentacontahectane?
dopentacontahectane has a molecular weight of 2134.12 g/mol, XLogP of 59.54, 149 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dopentacontahectane is sourced from PubChem (CID 23391374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).