About butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate
butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate (PubChem CID 174806891) has the molecular formula C30H48O7
and a molecular weight of 520.71 g/mol. Its IUPAC name is butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate.
Molecular Properties
| Compound Name | butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate |
|---|
| PubChem CID | 174806891 |
|---|
| Molecular Formula | C30H48O7 |
|---|
| Molecular Weight | 520.71 g/mol |
|---|
| Exact Mass | 520.34 |
|---|
| IUPAC Name | butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate |
|---|
| SMILES | C=C(CC(C)C)C(=O)OCCCC.C=CC(=O)OC(=CCCCCC)C(=O)OC(=O)C(=C)CCC(C)C |
|---|
| InChI | InChI=1S/C19H28O5.C11H20O2/c1-6-8-9-10-11-16(23-17(20)7-2)19(22)24-18(21)15(5)13-12-14(3)4;1-5-6-7-13-11(12)10(4)8-9(2)3/h7,11,14H,2,5-6,8-10,12-13H2,1,3-4H3;9H,4-8H2,1-3H3 |
|---|
| InChIKey | WRZCOLPOHSIWDV-UHFFFAOYSA-N |
|---|
| XLogP | 7.17 |
|---|
| TPSA | 95.97 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 520.71 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate 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 butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
The IUPAC name of butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate (CID 174806891) is butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate.
What is the SMILES notation for butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
The canonical SMILES for butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate is C=C(CC(C)C)C(=O)OCCCC.C=CC(=O)OC(=CCCCCC)C(=O)OC(=O)C(=C)CCC(C)C.
What is the InChIKey of butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
The InChIKey is WRZCOLPOHSIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5.C11H20O2/c1-6-8-9-10-11-16(23-17(20)7-2)19(22)24-18(21)15(5)13-12-14(3)4;1-5-6-7-13-11(12)10(4)8-9(2)3/h7,11,14H,2,5-6,8-10,12-13H2,1,3-4H3;9H,4-8H2,1-3H3.
What are the key properties of butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate has a molecular weight of 520.71 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate is sourced from PubChem (CID 174806891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).