About butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene
butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene (PubChem CID 171520755) has the molecular formula C35H81NO2
and a molecular weight of 548.04 g/mol. Its IUPAC name is butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene.
Molecular Properties
| Compound Name | butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene |
|---|
| PubChem CID | 171520755 |
|---|
| Molecular Formula | C35H81NO2 |
|---|
| Molecular Weight | 548.04 g/mol |
|---|
| Exact Mass | 547.63 |
|---|
| IUPAC Name | butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene |
|---|
| SMILES | C=CC.CC.CC.CC.CC.CCC.CCCC.CCCCC.CCC[C@@H]1CN(C)C/C1=C(\C)OC(C)=O |
|---|
| InChI | InChI=1S/C12H21NO2.C5H12.C4H10.C3H8.C3H6.4C2H6/c1-5-6-11-7-13(4)8-12(11)9(2)15-10(3)14;1-3-5-4-2;1-3-4-2;2*1-3-2;4*1-2/h11H,5-8H2,1-4H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3H,1H2,2H3;4*1-2H3/b12-9-;;;;;;;;/t11-;;;;;;;;/m1......../s1 |
|---|
| InChIKey | LPGJVRHHWWGFSW-YELNXCOTSA-N |
|---|
| XLogP | 12.90 |
|---|
| TPSA | 29.54 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 548.04 |
| LogP ≤ 5 | 12.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene?
The IUPAC name of butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene (CID 171520755) is butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene.
What is the SMILES notation for butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene?
The canonical SMILES for butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene is C=CC.CC.CC.CC.CC.CCC.CCCC.CCCCC.CCC[C@@H]1CN(C)C/C1=C(\C)OC(C)=O.
What is the InChIKey of butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene?
The InChIKey is LPGJVRHHWWGFSW-YELNXCOTSA-N. The full InChI is InChI=1S/C12H21NO2.C5H12.C4H10.C3H8.C3H6.4C2H6/c1-5-6-11-7-13(4)8-12(11)9(2)15-10(3)14;1-3-5-4-2;1-3-4-2;2*1-3-2;4*1-2/h11H,5-8H2,1-4H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3H,1H2,2H3;4*1-2H3/b12-9-;;;;;;;;/t11-;;;;;;;;/m1......../s1.
What are the key properties of butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene?
butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene has a molecular weight of 548.04 g/mol, XLogP of 12.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;[(1E)-1-[(4S)-1-methyl-4-propylpyrrolidin-3-ylidene]ethyl] acetate;pentane;propane;prop-1-ene is sourced from PubChem (CID 171520755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).