(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide

C25H41NO4 — CID 144618273

About (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide

(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide (PubChem CID 144618273) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide
• PubChem CID: 144618273
• Molecular Formula: C25H41NO4
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.30
• IUPAC Name: (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide
• SMILES: CCCCC(C)C(C/C=C(C)/C=C/C1CC2(CCO1)CO2)ONC(=O)/C=C\C(C)C
• InChI: InChI=1S/C25H41NO4/c1-6-7-8-21(5)23(30-26-24(27)14-9-19(2)3)13-11-20(4)10-12-22-17-25(18-29-25)15-16-28-22/h9-12,14,19,21-23H,6-8,13,15-18H2,1-5H3,(H,26,27)/b12-10+,14-9-,20-11+
• InChIKey: FVGKFOFMSCQKGW-KQWVOTKWSA-N
• XLogP: 5.28
• TPSA: 60.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.28
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': 'Oxygen-nitrogen_single_bond', '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-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide?

The IUPAC name of (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide (CID 144618273) is (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide.

What is the SMILES notation for (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide?

The canonical SMILES for (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide is CCCCC(C)C(C/C=C(C)/C=C/C1CC2(CCO1)CO2)ONC(=O)/C=C\C(C)C.

What is the InChIKey of (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide?

The InChIKey is FVGKFOFMSCQKGW-KQWVOTKWSA-N. The full InChI is InChI=1S/C25H41NO4/c1-6-7-8-21(5)23(30-26-24(27)14-9-19(2)3)13-11-20(4)10-12-22-17-25(18-29-25)15-16-28-22/h9-12,14,19,21-23H,6-8,13,15-18H2,1-5H3,(H,26,27)/b12-10+,14-9-,20-11+.

What are the key properties of (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide?

(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide has a molecular weight of 419.61 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide is sourced from PubChem (CID 144618273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).