2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate

C29H44O12S — CID 162695042

About 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate

2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate (PubChem CID 162695042) has the molecular formula C29H44O12S and a molecular weight of 616.73 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate.

Molecular Properties

• Compound Name: 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
• PubChem CID: 162695042
• Molecular Formula: C29H44O12S
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.26
• IUPAC Name: 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
• SMILES: C=CC(=O)OCC(CC)(COCCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCSCCO
• InChI: InChI=1S/C29H44O12S/c1-6-23(31)37-18-28(9-4,19-41-27(35)12-15-42-16-13-30)17-36-14-11-26(34)40-22-29(10-5,20-38-24(32)7-2)21-39-25(33)8-3/h6-8,30H,1-3,9-22H2,4-5H3
• InChIKey: KANAIEGTBJHYDN-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate?

The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate (CID 162695042) is 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate.

What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate?

The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate is C=CC(=O)OCC(CC)(COCCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCSCCO.

What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate?

The InChIKey is KANAIEGTBJHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O12S/c1-6-23(31)37-18-28(9-4,19-41-27(35)12-15-42-16-13-30)17-36-14-11-26(34)40-22-29(10-5,20-38-24(32)7-2)21-39-25(33)8-3/h6-8,30H,1-3,9-22H2,4-5H3.

What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate?

2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate has a molecular weight of 616.73 g/mol, XLogP of 2.58, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate is sourced from PubChem (CID 162695042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).