3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate

C38H52O9 — CID 162213475

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate (PubChem CID 162213475) has the molecular formula C38H52O9 and a molecular weight of 652.83 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
• PubChem CID: 162213475
• Molecular Formula: C38H52O9
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.36
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
• SMILES: COCOC(=O)c1ccc(OC)c(OC/C=C(\C)CCC=C(C)C)c1.COc1ccc(C(=O)O)cc1OC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C20H28O5.C18H24O4/c1-15(2)7-6-8-16(3)11-12-24-19-13-17(9-10-18(19)23-5)20(21)25-14-22-4;1-13(2)6-5-7-14(3)10-11-22-17-12-15(18(19)20)8-9-16(17)21-4/h7,9-11,13H,6,8,12,14H2,1-5H3;6,8-10,12H,5,7,11H2,1-4H3,(H,19,20)/b16-11+;14-10+
• InChIKey: ZTDYCLRZSAIQNC-XRQOYXDOSA-N
• XLogP: 8.99
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate (CID 162213475) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate.

What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate is COCOC(=O)c1ccc(OC)c(OC/C=C(\C)CCC=C(C)C)c1.COc1ccc(C(=O)O)cc1OC/C=C(\C)CCC=C(C)C.

What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?

The InChIKey is ZTDYCLRZSAIQNC-XRQOYXDOSA-N. The full InChI is InChI=1S/C20H28O5.C18H24O4/c1-15(2)7-6-8-16(3)11-12-24-19-13-17(9-10-18(19)23-5)20(21)25-14-22-4;1-13(2)6-5-7-14(3)10-11-22-17-12-15(18(19)20)8-9-16(17)21-4/h7,9-11,13H,6,8,12,14H2,1-5H3;6,8-10,12H,5,7,11H2,1-4H3,(H,19,20)/b16-11+;14-10+.

What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate?

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate has a molecular weight of 652.83 g/mol, XLogP of 8.99, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate is sourced from PubChem (CID 162213475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).