3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C46H62O6 — CID 146589262

About 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 146589262) has the molecular formula C46H62O6 and a molecular weight of 711.00 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-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-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 146589262
• Molecular Formula: C46H62O6
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.45
• IUPAC Name: 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-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)c1OCCCOC(C)(C)C
• InChI: InChI=1S/C46H62O6/c1-10-12-13-17-35-20-22-37(23-21-35)38-24-25-42(36(11-2)30-38)41-31-39(18-14-26-50-44(47)33(3)4)43(49-28-16-29-52-46(7,8)9)40(32-41)19-15-27-51-45(48)34(5)6/h20-25,30-32H,3,5,10-19,26-29H2,1-2,4,6-9H3
• InChIKey: RTJAHMSJKPRVRR-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
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-[(2-methylpropan-2-yl)oxy]propoxy]-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-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 146589262) is 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-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-[(2-methylpropan-2-yl)oxy]propoxy]-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-[(2-methylpropan-2-yl)oxy]propoxy]-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)c1OCCCOC(C)(C)C.

What is the InChIKey of 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is RTJAHMSJKPRVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O6/c1-10-12-13-17-35-20-22-37(23-21-35)38-24-25-42(36(11-2)30-38)41-31-39(18-14-26-50-44(47)33(3)4)43(49-28-16-29-52-46(7,8)9)40(32-41)19-15-27-51-45(48)34(5)6/h20-25,30-32H,3,5,10-19,26-29H2,1-2,4,6-9H3.

What are the key properties of 3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 711.00 g/mol, XLogP of 11.00, 22 rotatable bonds, 0 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-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 146589262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).