4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine

C₁₅H₂₅NO — CID 123241681

About 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine

4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine (PubChem CID 123241681) has the molecular formula C₁₅H₂₅NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine.

Molecular Properties

• Compound Name: 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine
• PubChem CID: 123241681
• Molecular Formula: C₁₅H₂₅NO
• Molecular Weight: 235.37 g/mol
• Exact Mass: 235.19
• IUPAC Name: 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine
• SMILES: C=CCCC(CCCN)C1=CCC(C)=C(C)O1
• InChI: InChI=1S/C15H25NO/c1-4-5-7-14(8-6-11-16)15-10-9-12(2)13(3)17-15/h4,10,14H,1,5-9,11,16H2,2-3H3
• InChIKey: PIHSCSUZRJABPF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.37
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine?

The IUPAC name of 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine (CID 123241681) is 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine.

What is the SMILES notation for 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine?

The canonical SMILES for 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine is C=CCCC(CCCN)C1=CCC(C)=C(C)O1.

What is the InChIKey of 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine?

The InChIKey is PIHSCSUZRJABPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-5-7-14(8-6-11-16)15-10-9-12(2)13(3)17-15/h4,10,14H,1,5-9,11,16H2,2-3H3.

What are the key properties of 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine?

4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine is sourced from PubChem (CID 123241681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123241681 — identifiers, structure, computed properties (public domain)

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