About 2,2-dimethyl-3-methylidenechromen-4-one
2,2-dimethyl-3-methylidenechromen-4-one (PubChem CID 578589) has the molecular formula C12H12O2
and a molecular weight of 188.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylidenechromen-4-one.
Molecular Properties
| Compound Name | 2,2-dimethyl-3-methylidenechromen-4-one |
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| PubChem CID | 578589 |
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| Molecular Formula | C12H12O2 |
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| Molecular Weight | 188.23 g/mol |
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| Exact Mass | 188.08 |
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| IUPAC Name | 2,2-dimethyl-3-methylidenechromen-4-one |
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| SMILES | C=C1C(=O)c2ccccc2OC1(C)C |
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| InChI | InChI=1S/C12H12O2/c1-8-11(13)9-6-4-5-7-10(9)14-12(8,2)3/h4-7H,1H2,2-3H3 |
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| InChIKey | QXXRLLNWJLRDEY-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 14 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 188.23 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,2-dimethyl-3-methylidenechromen-4-one?
The IUPAC name of 2,2-dimethyl-3-methylidenechromen-4-one (CID 578589) is 2,2-dimethyl-3-methylidenechromen-4-one.
What is the SMILES notation for 2,2-dimethyl-3-methylidenechromen-4-one?
The canonical SMILES for 2,2-dimethyl-3-methylidenechromen-4-one is C=C1C(=O)c2ccccc2OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-methylidenechromen-4-one?
The InChIKey is QXXRLLNWJLRDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-8-11(13)9-6-4-5-7-10(9)14-12(8,2)3/h4-7H,1H2,2-3H3.
What are the key properties of 2,2-dimethyl-3-methylidenechromen-4-one?
2,2-dimethyl-3-methylidenechromen-4-one has a molecular weight of 188.23 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-methylidenechromen-4-one is sourced from PubChem (CID 578589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).