methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate

C26H42O5 — CID 53486195

About methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate

methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate (PubChem CID 53486195) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
• PubChem CID: 53486195
• Molecular Formula: C26H42O5
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.30
• IUPAC Name: methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
• SMILES: COCCCOc1cc(C[C@@H](C/C=C/C[C@H](C(=O)OC)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C26H42O5/c1-19(2)22(11-8-9-12-23(20(3)4)26(27)30-7)17-21-13-14-24(29-6)25(18-21)31-16-10-15-28-5/h8-9,13-14,18-20,22-23H,10-12,15-17H2,1-7H3/b9-8+/t22-,23+/m1/s1
• InChIKey: VEETWDHCWSRSKJ-NVDUHGOPSA-N
• XLogP: 5.71
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate?

The IUPAC name of methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate (CID 53486195) is methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate.

What is the SMILES notation for methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate?

The canonical SMILES for methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate is COCCCOc1cc(C[C@@H](C/C=C/C[C@H](C(=O)OC)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate?

The InChIKey is VEETWDHCWSRSKJ-NVDUHGOPSA-N. The full InChI is InChI=1S/C26H42O5/c1-19(2)22(11-8-9-12-23(20(3)4)26(27)30-7)17-21-13-14-24(29-6)25(18-21)31-16-10-15-28-5/h8-9,13-14,18-20,22-23H,10-12,15-17H2,1-7H3/b9-8+/t22-,23+/m1/s1.

What are the key properties of methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate?

methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate has a molecular weight of 434.62 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate is sourced from PubChem (CID 53486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).