3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C48H64O7 — CID 138718439

About 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138718439) has the molecular formula C48H64O7 and a molecular weight of 753.03 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138718439
• Molecular Formula: C48H64O7
• Molecular Weight: 753.03 g/mol
• Exact Mass: 752.47
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C48H64O7/c1-7-24-48(32-49,33-50)25-28-53-45-41(16-12-26-54-46(51)34(3)4)30-43(31-42(45)17-13-27-55-47(52)35(5)6)44-23-22-40(29-36(44)8-2)39-20-18-38(19-21-39)37-14-10-9-11-15-37/h18-23,29-31,37,49-50H,3,5,7-17,24-28,32-33H2,1-2,4,6H3
• InChIKey: LVOYWTLRAQIJRY-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.03
LogP ≤ 5	10.27
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-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 138718439) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.

What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is LVOYWTLRAQIJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O7/c1-7-24-48(32-49,33-50)25-28-53-45-41(16-12-26-54-46(51)34(3)4)30-43(31-42(45)17-13-27-55-47(52)35(5)6)44-23-22-40(29-36(44)8-2)39-20-18-38(19-21-39)37-14-10-9-11-15-37/h18-23,29-31,37,49-50H,3,5,7-17,24-28,32-33H2,1-2,4,6H3.

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

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 753.03 g/mol, XLogP of 10.27, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138718439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).