About butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene (PubChem CID 170852470) has the molecular formula C31H44O8
and a molecular weight of 544.69 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene.
Molecular Properties
| Compound Name | butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene |
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| PubChem CID | 170852470 |
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| Molecular Formula | C31H44O8 |
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| Molecular Weight | 544.69 g/mol |
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| Exact Mass | 544.30 |
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| IUPAC Name | butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene |
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| SMILES | C=C(C)C(=O)OC.C=CC(=O)OC.C=CC(=O)OCCCC.C=CCOC(=O)C(=C)C.C=Cc1ccccc1 |
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| InChI | InChI=1S/C8H8.C7H10O2.C7H12O2.C5H8O2.C4H6O2/c1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3-4(5)6-2/h2-7H,1H2;4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3;3H,1H2,2H3 |
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| InChIKey | SIAAMKLIXKWYQV-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.69 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
The IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene (CID 170852470) is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=CC(=O)OC.C=CC(=O)OCCCC.C=CCOC(=O)C(=C)C.C=Cc1ccccc1.
What is the InChIKey of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
The InChIKey is SIAAMKLIXKWYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H10O2.C7H12O2.C5H8O2.C4H6O2/c1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3-4(5)6-2/h2-7H,1H2;4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3;1H2,2-3H3;3H,1H2,2H3.
What are the key properties of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene?
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene has a molecular weight of 544.69 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 170852470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).