6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid

C27H40O4 — CID 151288727

About 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid

6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151288727) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid
• PubChem CID: 151288727
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid
• SMILES: CC(C)=CCC/C(C)=C/COC1(OC/C=C(\C)CCC=C(C)C)C=CC=CC1C(=O)O
• InChI: InChI=1S/C27H40O4/c1-21(2)11-9-13-23(5)16-19-30-27(18-8-7-15-25(27)26(28)29)31-20-17-24(6)14-10-12-22(3)4/h7-8,11-12,15-18,25H,9-10,13-14,19-20H2,1-6H3,(H,28,29)/b23-16+,24-17+
• InChIKey: NZYWTDVZGSYHGK-WPHIWBHXSA-N
• XLogP: 6.93
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid?

The IUPAC name of 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid (CID 151288727) is 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid.

What is the SMILES notation for 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid?

The canonical SMILES for 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid is CC(C)=CCC/C(C)=C/COC1(OC/C=C(\C)CCC=C(C)C)C=CC=CC1C(=O)O.

What is the InChIKey of 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid?

The InChIKey is NZYWTDVZGSYHGK-WPHIWBHXSA-N. The full InChI is InChI=1S/C27H40O4/c1-21(2)11-9-13-23(5)16-19-30-27(18-8-7-15-25(27)26(28)29)31-20-17-24(6)14-10-12-22(3)4/h7-8,11-12,15-18,25H,9-10,13-14,19-20H2,1-6H3,(H,28,29)/b23-16+,24-17+.

What are the key properties of 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid?

6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 428.61 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151288727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).