Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate

C₁₉H₂₇NO₃ — CID 118703143

About Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate

Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate (PubChem CID 118703143) has the molecular formula C₁₉H₂₇NO₃ and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate.

Molecular Properties

• Compound Name: Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
• PubChem CID: 118703143
• Molecular Formula: C₁₉H₂₇NO₃
• Molecular Weight: 317.43 g/mol
• Exact Mass: 317.20
• IUPAC Name: ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
• SMILES: CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C19H27NO3/c1-6-23-18(21)12-7-14(2)13-15(3)19(22)16-8-10-17(11-9-16)20(4)5/h7-13,15,19,22H,6H2,1-5H3/b12-7+,14-13+/t15-,19-/m1/s1
• InChIKey: QQIZQCXRPFJBLF-OCXDEKGJSA-N
• XLogP: 3.49
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.43
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?

The IUPAC name of Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate (CID 118703143) is ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate.

What is the SMILES notation for Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?

The canonical SMILES for Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O)c1ccc(N(C)C)cc1.

What is the InChIKey of Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?

The InChIKey is QQIZQCXRPFJBLF-OCXDEKGJSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-23-18(21)12-7-14(2)13-15(3)19(22)16-8-10-17(11-9-16)20(4)5/h7-13,15,19,22H,6H2,1-5H3/b12-7+,14-13+/t15-,19-/m1/s1.

What are the key properties of Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate?

Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate has a molecular weight of 317.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate is sourced from PubChem (CID 118703143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118703143 — identifiers, structure, computed properties (public domain)

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