3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate

C33H44O8 — CID 57128581

About 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate

3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate (PubChem CID 57128581) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
• PubChem CID: 57128581
• Molecular Formula: C33H44O8
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.30
• IUPAC Name: 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCCOCCCOc1ccc(C(C)(C)c2ccc(OCCCOCCCOC(=O)C=C)cc2)cc1
• InChI: InChI=1S/C33H44O8/c1-5-31(34)40-25-9-21-36-19-7-23-38-29-15-11-27(12-16-29)33(3,4)28-13-17-30(18-14-28)39-24-8-20-37-22-10-26-41-32(35)6-2/h5-6,11-18H,1-2,7-10,19-26H2,3-4H3
• InChIKey: NINHSPLZSURCPQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate?

The IUPAC name of 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate (CID 57128581) is 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate.

What is the SMILES notation for 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate?

The canonical SMILES for 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate is C=CC(=O)OCCCOCCCOc1ccc(C(C)(C)c2ccc(OCCCOCCCOC(=O)C=C)cc2)cc1.

What is the InChIKey of 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate?

The InChIKey is NINHSPLZSURCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O8/c1-5-31(34)40-25-9-21-36-19-7-23-38-29-15-11-27(12-16-29)33(3,4)28-13-17-30(18-14-28)39-24-8-20-37-22-10-26-41-32(35)6-2/h5-6,11-18H,1-2,7-10,19-26H2,3-4H3.

What are the key properties of 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate?

3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate has a molecular weight of 568.71 g/mol, XLogP of 5.82, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate is sourced from PubChem (CID 57128581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).