(2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid

C26H30O2 — CID 22345428

About (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid

(2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (PubChem CID 22345428) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
• PubChem CID: 22345428
• Molecular Formula: C26H30O2
• Molecular Weight: 374.52 g/mol
• Exact Mass: 374.22
• IUPAC Name: (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
• SMILES: C=C(/C=C/C(=O)O)c1cccc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
• InChI: InChI=1S/C26H30O2/c1-17(10-11-24(27)28)19-8-7-9-20(15-19)21-16-23-22(14-18(21)2)25(3,4)12-13-26(23,5)6/h7-11,14-16H,1,12-13H2,2-6H3,(H,27,28)/b11-10+
• InChIKey: AJLVPYVZJMOLBO-ZHACJKMWSA-N
• XLogP: 6.67
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.52
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?

The IUPAC name of (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid (CID 22345428) is (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid.

What is the SMILES notation for (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?

The canonical SMILES for (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is C=C(/C=C/C(=O)O)c1cccc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1.

What is the InChIKey of (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?

The InChIKey is AJLVPYVZJMOLBO-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H30O2/c1-17(10-11-24(27)28)19-8-7-9-20(15-19)21-16-23-22(14-18(21)2)25(3,4)12-13-26(23,5)6/h7-11,14-16H,1,12-13H2,2-6H3,(H,27,28)/b11-10+.

What are the key properties of (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid?

(2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid has a molecular weight of 374.52 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 22345428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).