About 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one
2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one (PubChem CID 157316960) has the molecular formula C38H74O4
and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one.
Molecular Properties
| Compound Name | 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one |
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| PubChem CID | 157316960 |
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| Molecular Formula | C38H74O4 |
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| Molecular Weight | 595.01 g/mol |
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| Exact Mass | 594.56 |
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| IUPAC Name | 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one |
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| SMILES | C=C(CCCC(C)CC)OC.CC/C(C)=C/CCC(C)=O.CCC(C)CC/C=C(\C)OC.CCC(C)CCCC(C)=O |
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| InChI | InChI=1S/2C10H20O.C9H18O.C9H16O/c2*1-5-9(2)7-6-8-10(3)11-4;2*1-4-8(2)6-5-7-9(3)10/h8-9H,5-7H2,1-4H3;9H,3,5-8H2,1-2,4H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3/b10-8+;;;8-6+ |
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| InChIKey | BDSBCAOHDJFVMO-IKFGWAPISA-N |
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| XLogP | 12.23 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.01 |
| LogP ≤ 5 | 12.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
The IUPAC name of 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one (CID 157316960) is 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one.
What is the SMILES notation for 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
The canonical SMILES for 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one is C=C(CCCC(C)CC)OC.CC/C(C)=C/CCC(C)=O.CCC(C)CC/C=C(\C)OC.CCC(C)CCCC(C)=O.
What is the InChIKey of 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
The InChIKey is BDSBCAOHDJFVMO-IKFGWAPISA-N. The full InChI is InChI=1S/2C10H20O.C9H18O.C9H16O/c2*1-5-9(2)7-6-8-10(3)11-4;2*1-4-8(2)6-5-7-9(3)10/h8-9H,5-7H2,1-4H3;9H,3,5-8H2,1-2,4H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3/b10-8+;;;8-6+.
What are the key properties of 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one has a molecular weight of 595.01 g/mol, XLogP of 12.23, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methyloct-1-ene;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one is sourced from PubChem (CID 157316960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).