3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid

C31H38O3 — CID 57315797

About 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid

3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid (PubChem CID 57315797) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid
• PubChem CID: 57315797
• Molecular Formula: C31H38O3
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.28
• IUPAC Name: 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid
• SMILES: CC(C=CC=C(C)c1cc2c(cc1OCc1ccc(C)cc1)C(C)(C)CCC2(C)C)=CC(=O)O
• InChI: InChI=1S/C31H38O3/c1-21-11-13-24(14-12-21)20-34-28-19-27-26(30(4,5)15-16-31(27,6)7)18-25(28)23(3)10-8-9-22(2)17-29(32)33/h8-14,17-19H,15-16,20H2,1-7H3,(H,32,33)
• InChIKey: SZHBUDUWNLJSRI-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid?

The IUPAC name of 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid (CID 57315797) is 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid.

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

The canonical SMILES for 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid is CC(C=CC=C(C)c1cc2c(cc1OCc1ccc(C)cc1)C(C)(C)CCC2(C)C)=CC(=O)O.

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

The InChIKey is SZHBUDUWNLJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O3/c1-21-11-13-24(14-12-21)20-34-28-19-27-26(30(4,5)15-16-31(27,6)7)18-25(28)23(3)10-8-9-22(2)17-29(32)33/h8-14,17-19H,15-16,20H2,1-7H3,(H,32,33).

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

3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid has a molecular weight of 458.64 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid is sourced from PubChem (CID 57315797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).