3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C45H60O6 — CID 167602681

About 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 167602681) has the molecular formula C45H60O6 and a molecular weight of 696.97 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 167602681
• Molecular Formula: C45H60O6
• Molecular Weight: 696.97 g/mol
• Exact Mass: 696.44
• IUPAC Name: 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CC)CO
• InChI: InChI=1S/C45H60O6/c1-8-11-12-15-35-18-20-37(21-19-35)38-22-23-42(36(10-3)28-38)41-29-39(16-13-25-50-44(47)32(4)5)43(49-27-24-34(9-2)31-46)40(30-41)17-14-26-51-45(48)33(6)7/h18-23,28-30,34,46H,4,6,8-17,24-27,31H2,1-3,5,7H3
• InChIKey: JYLMBQYZERXBLI-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.97
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 167602681) is 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-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-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

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

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

The InChIKey is JYLMBQYZERXBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O6/c1-8-11-12-15-35-18-20-37(21-19-35)38-22-23-42(36(10-3)28-38)41-29-39(16-13-25-50-44(47)32(4)5)43(49-27-24-34(9-2)31-46)40(30-41)17-14-26-51-45(48)33(6)7/h18-23,28-30,34,46H,4,6,8-17,24-27,31H2,1-3,5,7H3.

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

3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 696.97 g/mol, XLogP of 10.21, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 167602681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).