(3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid

C28H40O3 — CID 23205967

About (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid

(3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid (PubChem CID 23205967) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid.

Molecular Properties

• Compound Name: (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid
• PubChem CID: 23205967
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid
• SMILES: CCCCCOc1cc2c(cc1/C=C/C=C/C(C)=C/CC(=O)O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H40O3/c1-7-8-11-18-31-25-20-24-23(27(3,4)16-17-28(24,5)6)19-22(25)13-10-9-12-21(2)14-15-26(29)30/h9-10,12-14,19-20H,7-8,11,15-18H2,1-6H3,(H,29,30)/b12-9+,13-10+,21-14+
• InChIKey: MXWUMUAYPCYPJB-HWJKAKEJSA-N
• XLogP: 7.59
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid?

The IUPAC name of (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid (CID 23205967) is (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid.

What is the SMILES notation for (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid?

The canonical SMILES for (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid is CCCCCOc1cc2c(cc1/C=C/C=C/C(C)=C/CC(=O)O)C(C)(C)CCC2(C)C.

What is the InChIKey of (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid?

The InChIKey is MXWUMUAYPCYPJB-HWJKAKEJSA-N. The full InChI is InChI=1S/C28H40O3/c1-7-8-11-18-31-25-20-24-23(27(3,4)16-17-28(24,5)6)19-22(25)13-10-9-12-21(2)14-15-26(29)30/h9-10,12-14,19-20H,7-8,11,15-18H2,1-6H3,(H,29,30)/b12-9+,13-10+,21-14+.

What are the key properties of (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid?

(3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid has a molecular weight of 424.63 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid is sourced from PubChem (CID 23205967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).