(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one

C₁₄H₂₅NO₂ — CID 159542504

About (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one

(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one (PubChem CID 159542504) has the molecular formula C₁₄H₂₅NO₂ and a molecular weight of 239.36 g/mol. Its IUPAC name is (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one.

Molecular Properties

• Compound Name: (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one
• PubChem CID: 159542504
• Molecular Formula: C₁₄H₂₅NO₂
• Molecular Weight: 239.36 g/mol
• Exact Mass: 239.19
• IUPAC Name: (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one
• SMILES: CC(C)OCCCC/C=C/C(=O)N1CCCC1
• InChI: InChI=1S/C14H25NO2/c1-13(2)17-12-8-4-3-5-9-14(16)15-10-6-7-11-15/h5,9,13H,3-4,6-8,10-12H2,1-2H3/b9-5+
• InChIKey: WFRJVCVRSSLUHP-WEVVVXLNSA-N
• XLogP: 2.76
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.36
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?

The IUPAC name of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one (CID 159542504) is (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one.

What is the SMILES notation for (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?

The canonical SMILES for (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one is CC(C)OCCCC/C=C/C(=O)N1CCCC1.

What is the InChIKey of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?

The InChIKey is WFRJVCVRSSLUHP-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2)17-12-8-4-3-5-9-14(16)15-10-6-7-11-15/h5,9,13H,3-4,6-8,10-12H2,1-2H3/b9-5+.

What are the key properties of (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one?

(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one is sourced from PubChem (CID 159542504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159542504 — identifiers, structure, computed properties (public domain)

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