8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

C28H40N2O4 — CID 90957097

About 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (PubChem CID 90957097) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
• PubChem CID: 90957097
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
• SMILES: CCCOc1cc2c(cc1C(C=NOC(C)N)=CC=CC(C)=CC(=O)O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H40N2O4/c1-8-14-33-25-17-24-23(27(4,5)12-13-28(24,6)7)16-22(25)21(18-30-34-20(3)29)11-9-10-19(2)15-26(31)32/h9-11,15-18,20H,8,12-14,29H2,1-7H3,(H,31,32)
• InChIKey: KZGSZYMBFQPJIA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 94.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

The IUPAC name of 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (CID 90957097) is 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.

What is the SMILES notation for 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

The canonical SMILES for 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is CCCOc1cc2c(cc1C(C=NOC(C)N)=CC=CC(C)=CC(=O)O)C(C)(C)CCC2(C)C.

What is the InChIKey of 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

The InChIKey is KZGSZYMBFQPJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-8-14-33-25-17-24-23(27(4,5)12-13-28(24,6)7)16-22(25)21(18-30-34-20(3)29)11-9-10-19(2)15-26(31)32/h9-11,15-18,20H,8,12-14,29H2,1-7H3,(H,31,32).

What are the key properties of 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid has a molecular weight of 468.64 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 90957097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).