(Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

C25H39NO4 — CID 134550377

About (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (PubChem CID 134550377) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
• PubChem CID: 134550377
• Molecular Formula: C25H39NO4
• Molecular Weight: 417.59 g/mol
• Exact Mass: 417.29
• IUPAC Name: (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
• SMILES: CC(/C=C/C1CC2(CCO1)CO2)=C\CC1OC(C)C(NC(=O)/C=C\C(C)C)CC1C
• InChI: InChI=1S/C25H39NO4/c1-17(2)6-11-24(27)26-22-14-19(4)23(30-20(22)5)10-8-18(3)7-9-21-15-25(16-29-25)12-13-28-21/h6-9,11,17,19-23H,10,12-16H2,1-5H3,(H,26,27)/b9-7+,11-6-,18-8+
• InChIKey: RTHYMOWIRXSTAG-RQTVVTFVSA-N
• XLogP: 4.34
• TPSA: 60.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

The IUPAC name of (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (CID 134550377) is (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

What is the SMILES notation for (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

The canonical SMILES for (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is CC(/C=C/C1CC2(CCO1)CO2)=C\CC1OC(C)C(NC(=O)/C=C\C(C)C)CC1C.

What is the InChIKey of (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

The InChIKey is RTHYMOWIRXSTAG-RQTVVTFVSA-N. The full InChI is InChI=1S/C25H39NO4/c1-17(2)6-11-24(27)26-22-14-19(4)23(30-20(22)5)10-8-18(3)7-9-21-15-25(16-29-25)12-13-28-21/h6-9,11,17,19-23H,10,12-16H2,1-5H3,(H,26,27)/b9-7+,11-6-,18-8+.

What are the key properties of (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?

(Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 417.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 134550377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).