4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid

C30H30O10S — CID 126666524

About 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid

4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid (PubChem CID 126666524) has the molecular formula C30H30O10S and a molecular weight of 582.63 g/mol. Its IUPAC name is 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
• PubChem CID: 126666524
• Molecular Formula: C30H30O10S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.16
• IUPAC Name: 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
• SMILES: C=CC(=O)OCC(C=CC(=O)O)COc1ccc(Sc2ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc2)cc1
• InChI: InChI=1S/C30H30O10S/c1-4-28(33)38-18-21(7-16-27(31)32)17-36-22-8-12-25(13-9-22)41-26-14-10-23(11-15-26)37-19-24(40-30(35)6-3)20-39-29(34)5-2/h4-16,21,24H,1-3,17-20H2,(H,31,32)
• InChIKey: WUEJLXOGUJZWIA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid?

The IUPAC name of 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid (CID 126666524) is 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid.

What is the SMILES notation for 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid?

The canonical SMILES for 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid is C=CC(=O)OCC(C=CC(=O)O)COc1ccc(Sc2ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc2)cc1.

What is the InChIKey of 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid?

The InChIKey is WUEJLXOGUJZWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O10S/c1-4-28(33)38-18-21(7-16-27(31)32)17-36-22-8-12-25(13-9-22)41-26-14-10-23(11-15-26)37-19-24(40-30(35)6-3)20-39-29(34)5-2/h4-16,21,24H,1-3,17-20H2,(H,31,32).

What are the key properties of 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid?

4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid has a molecular weight of 582.63 g/mol, XLogP of 4.41, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid is sourced from PubChem (CID 126666524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).