3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate

C33H40O5 — CID 138735749

About 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138735749) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138735749
• Molecular Formula: C33H40O5
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.29
• IUPAC Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2C)ccc1OCCC(C)(CO)CO
• InChI: InChI=1S/C33H40O5/c1-23(2)32(36)38-17-6-7-29-20-28(13-15-31(29)37-18-16-33(5,21-34)22-35)30-14-12-27(19-25(30)4)26-10-8-24(3)9-11-26/h8-15,19-20,34-35H,1,6-7,16-18,21-22H2,2-5H3
• InChIKey: GMJJDFZRDKVIQQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
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 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 138735749) is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2C)ccc1OCCC(C)(CO)CO.

What is the InChIKey of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is GMJJDFZRDKVIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5/c1-23(2)32(36)38-17-6-7-29-20-28(13-15-31(29)37-18-16-33(5,21-34)22-35)30-14-12-27(19-25(30)4)26-10-8-24(3)9-11-26/h8-15,19-20,34-35H,1,6-7,16-18,21-22H2,2-5H3.

What are the key properties of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 516.68 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138735749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).