3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

C46H58O9 — CID 118360634

About 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 118360634) has the molecular formula C46H58O9 and a molecular weight of 754.96 g/mol. Its IUPAC name is 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 118360634
• Molecular Formula: C46H58O9
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.41
• IUPAC Name: 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3cc(CCCOC(=O)C(=C)C)c(OCCC(CO)CO)c(CCCOC(=O)C(=C)C)c3)c(CC)c2)cc1
• InChI: InChI=1S/C46H58O9/c1-8-36-26-38(37-17-15-34(16-18-37)12-9-22-53-44(49)31(2)3)19-20-42(36)41-27-39(13-10-23-54-45(50)32(4)5)43(52-25-21-35(29-47)30-48)40(28-41)14-11-24-55-46(51)33(6)7/h15-20,26-28,35,47-48H,2,4,6,8-14,21-25,29-30H2,1,3,5,7H3
• InChIKey: WSPWVNDQQGUCPR-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 118360634) is 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3cc(CCCOC(=O)C(=C)C)c(OCCC(CO)CO)c(CCCOC(=O)C(=C)C)c3)c(CC)c2)cc1.

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

The InChIKey is WSPWVNDQQGUCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O9/c1-8-36-26-38(37-17-15-34(16-18-37)12-9-22-53-44(49)31(2)3)19-20-42(36)41-27-39(13-10-23-54-45(50)32(4)5)43(52-25-21-35(29-47)30-48)40(28-41)14-11-24-55-46(51)33(6)7/h15-20,26-28,35,47-48H,2,4,6,8-14,21-25,29-30H2,1,3,5,7H3.

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

3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 754.96 g/mol, XLogP of 8.11, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118360634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).