(E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid

C36H50O6 — CID 22345430

About (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 22345430) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid
• PubChem CID: 22345430
• Molecular Formula: C36H50O6
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.36
• IUPAC Name: (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(/C=C/C(=O)O)cc1-c1cc2c(cc1OCCCCCCCC(=O)OC(C)(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C36H50O6/c1-34(2,3)42-33(39)14-12-10-9-11-13-21-41-31-24-29-28(35(4,5)19-20-36(29,6)7)23-27(31)26-22-25(16-18-32(37)38)15-17-30(26)40-8/h15-18,22-24H,9-14,19-21H2,1-8H3,(H,37,38)/b18-16+
• InChIKey: COLUBWDKWAQUPQ-FBMGVBCBSA-N
• XLogP: 8.87
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid (CID 22345430) is (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1-c1cc2c(cc1OCCCCCCCC(=O)OC(C)(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?

The InChIKey is COLUBWDKWAQUPQ-FBMGVBCBSA-N. The full InChI is InChI=1S/C36H50O6/c1-34(2,3)42-33(39)14-12-10-9-11-13-21-41-31-24-29-28(35(4,5)19-20-36(29,6)7)23-27(31)26-22-25(16-18-32(37)38)15-17-30(26)40-8/h15-18,22-24H,9-14,19-21H2,1-8H3,(H,37,38)/b18-16+.

What are the key properties of (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 578.79 g/mol, XLogP of 8.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22345430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).