3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C49H68O7 — CID 138735536

About 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138735536) has the molecular formula C49H68O7 and a molecular weight of 769.08 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138735536
• Molecular Formula: C49H68O7
• Molecular Weight: 769.08 g/mol
• Exact Mass: 768.50
• IUPAC Name: 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCCCCCC)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(C)(CO)CO
• InChI: InChI=1S/C49H68O7/c1-8-10-11-12-13-14-15-18-38-21-23-40(24-22-38)41-25-26-45(39(9-2)31-41)44-32-42(19-16-28-55-47(52)36(3)4)46(54-30-27-49(7,34-50)35-51)43(33-44)20-17-29-56-48(53)37(5)6/h21-26,31-33,50-51H,3,5,8-20,27-30,34-35H2,1-2,4,6-7H3
• InChIKey: WCKUJGNUWHLOHJ-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.08
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 138735536) is 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCCCCCC)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(C)(CO)CO.

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

The InChIKey is WCKUJGNUWHLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68O7/c1-8-10-11-12-13-14-15-18-38-21-23-40(24-22-38)41-25-26-45(39(9-2)31-41)44-32-42(19-16-28-55-47(52)36(3)4)46(54-30-27-49(7,34-50)35-51)43(33-44)20-17-29-56-48(53)37(5)6/h21-26,31-33,50-51H,3,5,8-20,27-30,34-35H2,1-2,4,6-7H3.

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

3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 769.08 g/mol, XLogP of 10.74, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138735536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).