[3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate

C39H48O8 — CID 141325777

About [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate

[3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate (PubChem CID 141325777) has the molecular formula C39H48O8 and a molecular weight of 644.80 g/mol. Its IUPAC name is [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate
• PubChem CID: 141325777
• Molecular Formula: C39H48O8
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.33
• IUPAC Name: [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate
• SMILES: C/C=C/OC(CCCCC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCCCC)O/C=C/C)cc3)c(C)c2)cc1
• InChI: InChI=1S/C39H48O8/c1-6-10-12-14-36(42-26-8-3)44-32-20-16-30(17-21-32)38(40)46-34-24-25-35(29(5)28-34)47-39(41)31-18-22-33(23-19-31)45-37(43-27-9-4)15-13-11-7-2/h8-9,16-28,36-37H,6-7,10-15H2,1-5H3/b26-8+,27-9+
• InChIKey: GMHJZMQIUBOMGP-NBWJZYFFSA-N
• XLogP: 10.10
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate?

The IUPAC name of [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate (CID 141325777) is [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate.

What is the SMILES notation for [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate?

The canonical SMILES for [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate is C/C=C/OC(CCCCC)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCCCC)O/C=C/C)cc3)c(C)c2)cc1.

What is the InChIKey of [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate?

The InChIKey is GMHJZMQIUBOMGP-NBWJZYFFSA-N. The full InChI is InChI=1S/C39H48O8/c1-6-10-12-14-36(42-26-8-3)44-32-20-16-30(17-21-32)38(40)46-34-24-25-35(29(5)28-34)47-39(41)31-18-22-33(23-19-31)45-37(43-27-9-4)15-13-11-7-2/h8-9,16-28,36-37H,6-7,10-15H2,1-5H3/b26-8+,27-9+.

What are the key properties of [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate?

[3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate has a molecular weight of 644.80 g/mol, XLogP of 10.10, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-[1-[(E)-prop-1-enoxy]hexoxy]benzoyl]oxyphenyl] 4-[1-[(E)-prop-1-enoxy]hexoxy]benzoate is sourced from PubChem (CID 141325777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).