About acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate
acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate (PubChem CID 174793047) has the molecular formula C32H64O14
and a molecular weight of 672.85 g/mol. Its IUPAC name is acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate.
Molecular Properties
| Compound Name | acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate |
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| PubChem CID | 174793047 |
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| Molecular Formula | C32H64O14 |
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| Molecular Weight | 672.85 g/mol |
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| Exact Mass | 672.43 |
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| IUPAC Name | acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate |
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| SMILES | C=C.CC(=O)O.CC(=O)OCC(C)C.CCCCOC(=O)OCCCC.CCCCOC(C)=O.CCOC(C)=O.COC(=O)OC |
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| InChI | InChI=1S/C9H18O3.2C6H12O2.C4H8O2.C3H6O3.C2H4O2.C2H4/c1-3-5-7-11-9(10)12-8-6-4-2;1-5(2)4-8-6(3)7;1-3-4-5-8-6(2)7;1-3-6-4(2)5;1-5-3(4)6-2;1-2(3)4;1-2/h3-8H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3;1H3,(H,3,4);1-2H2 |
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| InChIKey | XQVBIAWZXZSWGS-UHFFFAOYSA-N |
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| XLogP | 7.16 |
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| TPSA | 187.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 672.85 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate?
The IUPAC name of acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate (CID 174793047) is acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate.
What is the SMILES notation for acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate?
The canonical SMILES for acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate is C=C.CC(=O)O.CC(=O)OCC(C)C.CCCCOC(=O)OCCCC.CCCCOC(C)=O.CCOC(C)=O.COC(=O)OC.
What is the InChIKey of acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate?
The InChIKey is XQVBIAWZXZSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.2C6H12O2.C4H8O2.C3H6O3.C2H4O2.C2H4/c1-3-5-7-11-9(10)12-8-6-4-2;1-5(2)4-8-6(3)7;1-3-4-5-8-6(2)7;1-3-6-4(2)5;1-5-3(4)6-2;1-2(3)4;1-2/h3-8H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3;1H3,(H,3,4);1-2H2.
What are the key properties of acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate?
acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate has a molecular weight of 672.85 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butyl acetate;dibutyl carbonate;dimethyl carbonate;ethene;ethyl acetate;2-methylpropyl acetate is sourced from PubChem (CID 174793047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).