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

C46H64O7 — CID 166651068

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

3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate (PubChem CID 166651068) has the molecular formula C46H64O7 and a molecular weight of 729.01 g/mol. Its IUPAC name is 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate
• PubChem CID: 166651068
• Molecular Formula: C46H64O7
• Molecular Weight: 729.01 g/mol
• Exact Mass: 728.47
• IUPAC Name: 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc(CCCOC(=O)C(C)(C)C)c1OCC(CC)(CO)CO
• InChI: InChI=1S/C46H64O7/c1-9-12-13-16-34-19-21-36(22-20-34)37-23-24-41(35(10-2)27-37)40-28-38(17-14-25-51-43(49)33(4)5)42(53-32-46(11-3,30-47)31-48)39(29-40)18-15-26-52-44(50)45(6,7)8/h19-24,27-29,47-48H,4,9-18,25-26,30-32H2,1-3,5-8H3
• InChIKey: IHURMTDXZKYAQC-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.01
LogP ≤ 5	9.65
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-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate (CID 166651068) is 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate.

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

The canonical SMILES for 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc(CCCOC(=O)C(C)(C)C)c1OCC(CC)(CO)CO.

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

The InChIKey is IHURMTDXZKYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O7/c1-9-12-13-16-34-19-21-36(22-20-34)37-23-24-41(35(10-2)27-37)40-28-38(17-14-25-51-43(49)33(4)5)42(53-32-46(11-3,30-47)31-48)39(29-40)18-15-26-52-44(50)45(6,7)8/h19-24,27-29,47-48H,4,9-18,25-26,30-32H2,1-3,5-8H3.

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

3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate has a molecular weight of 729.01 g/mol, XLogP of 9.65, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[2-ethyl-4-(4-pentylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166651068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).