[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide

C31H50N2O7 — CID 144618249

About [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide

[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide (PubChem CID 144618249) has the molecular formula C31H50N2O7 and a molecular weight of 562.75 g/mol. Its IUPAC name is [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide.

Molecular Properties

• Compound Name: [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide
• PubChem CID: 144618249
• Molecular Formula: C31H50N2O7
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.36
• IUPAC Name: [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide
• SMILES: CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2CC3(CCO2)CO3)OC1C.CCCC(=O)NC
• InChI: InChI=1S/C26H39NO6.C5H11NO/c1-17(6-9-22-15-26(16-31-26)12-13-30-22)7-10-24-18(2)14-23(20(4)33-24)27-25(29)11-8-19(3)32-21(5)28;1-3-4-5(7)6-2/h6-9,11,18-20,22-24H,10,12-16H2,1-5H3,(H,27,29);3-4H2,1-2H3,(H,6,7)/b9-6+,11-8-,17-7+
• InChIKey: BASRRJXXLZAKAI-MAMZVODISA-N
• XLogP: 4.17
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide?

The IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide (CID 144618249) is [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide.

What is the SMILES notation for [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide?

The canonical SMILES for [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide is CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2CC3(CCO2)CO3)OC1C.CCCC(=O)NC.

What is the InChIKey of [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide?

The InChIKey is BASRRJXXLZAKAI-MAMZVODISA-N. The full InChI is InChI=1S/C26H39NO6.C5H11NO/c1-17(6-9-22-15-26(16-31-26)12-13-30-22)7-10-24-18(2)14-23(20(4)33-24)27-25(29)11-8-19(3)32-21(5)28;1-3-4-5(7)6-2/h6-9,11,18-20,22-24H,10,12-16H2,1-5H3,(H,27,29);3-4H2,1-2H3,(H,6,7)/b9-6+,11-8-,17-7+;.

What are the key properties of [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide?

[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide has a molecular weight of 562.75 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide is sourced from PubChem (CID 144618249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).