ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate

C28H40O3 — CID 54023820

About ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate

ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate (PubChem CID 54023820) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate.

Molecular Properties

• Compound Name: ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate
• PubChem CID: 54023820
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate
• SMILES: CCCOc1cc2c(cc1C=CC=CC(C)=CCC(=O)OCC)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H40O3/c1-8-18-31-25-20-24-23(27(4,5)16-17-28(24,6)7)19-22(25)13-11-10-12-21(3)14-15-26(29)30-9-2/h10-14,19-20H,8-9,15-18H2,1-7H3
• InChIKey: LATLBEOPOSSQGP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate (CID 54023820) is ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate.

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

The canonical SMILES for ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate is CCCOc1cc2c(cc1C=CC=CC(C)=CCC(=O)OCC)C(C)(C)CCC2(C)C.

What is the InChIKey of ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate?

The InChIKey is LATLBEOPOSSQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-8-18-31-25-20-24-23(27(4,5)16-17-28(24,6)7)19-22(25)13-11-10-12-21(3)14-15-26(29)30-9-2/h10-14,19-20H,8-9,15-18H2,1-7H3.

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

ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate has a molecular weight of 424.63 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-8-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoate is sourced from PubChem (CID 54023820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).