(2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide

C31H49NO6 — CID 10816088

About (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide

(2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide (PubChem CID 10816088) has the molecular formula C31H49NO6 and a molecular weight of 531.73 g/mol. Its IUPAC name is (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide
• PubChem CID: 10816088
• Molecular Formula: C31H49NO6
• Molecular Weight: 531.73 g/mol
• Exact Mass: 531.36
• IUPAC Name: (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide
• SMILES: CCCCCCCCOC1OC2(CC1NC(=O)/C=C/C(C)=C\C(C)CCCCCC)C1OC1C(=O)C1OC12
• InChI: InChI=1S/C31H49NO6/c1-5-7-9-11-12-14-18-35-30-23(20-31(38-30)28-26(36-28)25(34)27-29(31)37-27)32-24(33)17-16-22(4)19-21(3)15-13-10-8-6-2/h16-17,19,21,23,26-30H,5-15,18,20H2,1-4H3,(H,32,33)/b17-16+,22-19-
• InChIKey: LPDKTXZXTXJIIM-LFJSVAKUSA-N
• XLogP: 5.56
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide?

The IUPAC name of (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide (CID 10816088) is (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide.

What is the SMILES notation for (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide?

The canonical SMILES for (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide is CCCCCCCCOC1OC2(CC1NC(=O)/C=C/C(C)=C\C(C)CCCCCC)C1OC1C(=O)C1OC12.

What is the InChIKey of (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide?

The InChIKey is LPDKTXZXTXJIIM-LFJSVAKUSA-N. The full InChI is InChI=1S/C31H49NO6/c1-5-7-9-11-12-14-18-35-30-23(20-31(38-30)28-26(36-28)25(34)27-29(31)37-27)32-24(33)17-16-22(4)19-21(3)15-13-10-8-6-2/h16-17,19,21,23,26-30H,5-15,18,20H2,1-4H3,(H,32,33)/b17-16+,22-19-.

What are the key properties of (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide?

(2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide has a molecular weight of 531.73 g/mol, XLogP of 5.56, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide is sourced from PubChem (CID 10816088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).