(E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide

C29H43NO5 — CID 163815531

About (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide

(E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide (PubChem CID 163815531) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide.

Molecular Properties

• Compound Name: (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
• PubChem CID: 163815531
• Molecular Formula: C29H43NO5
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.31
• IUPAC Name: (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
• SMILES: C=COCCCOc1cc(C(=O)[C@@H](C/C=C/C[C@H](C(=O)N(C)C)C(C)C)C(C)C)ccc1OC=C
• InChI: InChI=1S/C29H43NO5/c1-9-33-18-13-19-35-27-20-23(16-17-26(27)34-10-2)28(31)24(21(3)4)14-11-12-15-25(22(5)6)29(32)30(7)8/h9-12,16-17,20-22,24-25H,1-2,13-15,18-19H2,3-8H3/b12-11+/t24-,25-/m0/s1
• InChIKey: NQZSOAMYMJRYIP-VPFRDICFSA-N
• XLogP: 6.29
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

The IUPAC name of (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide (CID 163815531) is (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide.

What is the SMILES notation for (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

The canonical SMILES for (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide is C=COCCCOc1cc(C(=O)[C@@H](C/C=C/C[C@H](C(=O)N(C)C)C(C)C)C(C)C)ccc1OC=C.

What is the InChIKey of (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

The InChIKey is NQZSOAMYMJRYIP-VPFRDICFSA-N. The full InChI is InChI=1S/C29H43NO5/c1-9-33-18-13-19-35-27-20-23(16-17-26(27)34-10-2)28(31)24(21(3)4)14-11-12-15-25(22(5)6)29(32)30(7)8/h9-12,16-17,20-22,24-25H,1-2,13-15,18-19H2,3-8H3/b12-11+/t24-,25-/m0/s1.

What are the key properties of (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?

(E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide has a molecular weight of 485.67 g/mol, XLogP of 6.29, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,7S)-7-[4-ethenoxy-3-(3-ethenoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide is sourced from PubChem (CID 163815531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).