(2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

C26H30O4 — CID 131979062

About (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 131979062) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
• PubChem CID: 131979062
• Molecular Formula: C26H30O4
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.21
• IUPAC Name: (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
• SMILES: CC(=O)c1ccc(C#CCO[C@@H]2C=C(C)[C@H](/C=C/C(C)=C\C(=O)O)C(C)(C)C2)cc1
• InChI: InChI=1S/C26H30O4/c1-18(15-25(28)29)8-13-24-19(2)16-23(17-26(24,4)5)30-14-6-7-21-9-11-22(12-10-21)20(3)27/h8-13,15-16,23-24H,14,17H2,1-5H3,(H,28,29)/b13-8+,18-15-/t23-,24+/m1/s1
• InChIKey: AUDUNZFZOMTRLU-FKPUYMFLSA-N
• XLogP: 5.21
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

The IUPAC name of (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 131979062) is (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

What is the SMILES notation for (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

The canonical SMILES for (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC(=O)c1ccc(C#CCO[C@@H]2C=C(C)[C@H](/C=C/C(C)=C\C(=O)O)C(C)(C)C2)cc1.

What is the InChIKey of (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

The InChIKey is AUDUNZFZOMTRLU-FKPUYMFLSA-N. The full InChI is InChI=1S/C26H30O4/c1-18(15-25(28)29)8-13-24-19(2)16-23(17-26(24,4)5)30-14-6-7-21-9-11-22(12-10-21)20(3)27/h8-13,15-16,23-24H,14,17H2,1-5H3,(H,28,29)/b13-8+,18-15-/t23-,24+/m1/s1.

What are the key properties of (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

(2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 406.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-5-[(1R,4S)-4-[3-(4-acetylphenyl)prop-2-ynoxy]-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 131979062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).