(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid

C34H44O3 — CID 173246585

About (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid

(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 173246585) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
• PubChem CID: 173246585
• Molecular Formula: C34H44O3
• Molecular Weight: 500.72 g/mol
• Exact Mass: 500.33
• IUPAC Name: (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
• SMILES: CC(=CC(=O)O)/C=C/C=C(/C)c1cc2c(cc1OCc1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C34H44O3/c1-23(19-31(35)36)11-10-12-24(2)27-20-28-29(34(8,9)18-17-33(28,6)7)21-30(27)37-22-25-13-15-26(16-14-25)32(3,4)5/h10-16,19-21H,17-18,22H2,1-9H3,(H,35,36)/b11-10+,23-19?,24-12-
• InChIKey: OSSUOQNIBSCSOK-IXIQVXPYSA-N
• XLogP: 8.90
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.72
LogP ≤ 5	8.90
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 (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?

The IUPAC name of (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid (CID 173246585) is (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid.

What is the SMILES notation for (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?

The canonical SMILES for (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid is CC(=CC(=O)O)/C=C/C=C(/C)c1cc2c(cc1OCc1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?

The InChIKey is OSSUOQNIBSCSOK-IXIQVXPYSA-N. The full InChI is InChI=1S/C34H44O3/c1-23(19-31(35)36)11-10-12-24(2)27-20-28-29(34(8,9)18-17-33(28,6)7)21-30(27)37-22-25-13-15-26(16-14-25)32(3,4)5/h10-16,19-21H,17-18,22H2,1-9H3,(H,35,36)/b11-10+,23-19?,24-12-.

What are the key properties of (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid?

(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 500.72 g/mol, XLogP of 8.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 173246585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).