3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate

C50H94O14 — CID 102116747

About 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate

3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate (PubChem CID 102116747) has the molecular formula C50H94O14 and a molecular weight of 919.29 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
• PubChem CID: 102116747
• Molecular Formula: C50H94O14
• Molecular Weight: 919.29 g/mol
• Exact Mass: 918.66
• IUPAC Name: 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OC(=O)C=C
• InChI: InChI=1S/C50H94O14/c1-14-49(51)63-37-25-47(12)61-35-23-45(10)59-33-21-43(8)57-31-19-41(6)55-29-17-39(4)53-27-16-38(3)54-28-18-40(5)56-30-20-42(7)58-32-22-44(9)60-34-24-46(11)62-36-26-48(13)64-50(52)15-2/h14-15,38-48H,1-2,16-37H2,3-13H3
• InChIKey: KFWBSGRUUKPTKQ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.29
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate?

The IUPAC name of 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate (CID 102116747) is 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate.

What is the SMILES notation for 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate?

The canonical SMILES for 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate is C=CC(=O)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OCCC(C)OC(=O)C=C.

What is the InChIKey of 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate?

The InChIKey is KFWBSGRUUKPTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H94O14/c1-14-49(51)63-37-25-47(12)61-35-23-45(10)59-33-21-43(8)57-31-19-41(6)55-29-17-39(4)53-27-16-38(3)54-28-18-40(5)56-30-20-42(7)58-32-22-44(9)60-34-24-46(11)62-36-26-48(13)64-50(52)15-2/h14-15,38-48H,1-2,16-37H2,3-13H3.

What are the key properties of 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate?

3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate has a molecular weight of 919.29 g/mol, XLogP of 9.18, 46 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate is sourced from PubChem (CID 102116747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).