[2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate

C27H30O9S — CID 89055092

IUPAC[2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate
SMILESC=C(C)C(=O)OCC(COC(=O)c1ccc2sc3ccccc3c(=O)c2c1)OC(C)OCCOCCO
InChIInChI=1S/C27H30O9S/c1-17(2)26(30)34-15-20(36-18(3)33-13-12-32-11-10-28)16-35-27(31)19-8-9-24-22(14-19)25(29)21-6-4-5-7-23(21)37-24/h4-9,14,18,20,28H,1,10-13,15-16H2,2-3H3
InChIKeyXUZQPZLZOPIOJF-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.45
Rot. Bonds14

About [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate

[2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate (PubChem CID 89055092) has the molecular formula C27H30O9S and a molecular weight of 530.60 g/mol. Its IUPAC name is [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate
PubChem CID89055092
Molecular FormulaC27H30O9S
Molecular Weight530.60 g/mol
Exact Mass530.16
IUPAC Name[2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate
SMILESC=C(C)C(=O)OCC(COC(=O)c1ccc2sc3ccccc3c(=O)c2c1)OC(C)OCCOCCO
InChIInChI=1S/C27H30O9S/c1-17(2)26(30)34-15-20(36-18(3)33-13-12-32-11-10-28)16-35-27(31)19-8-9-24-22(14-19)25(29)21-6-4-5-7-23(21)37-24/h4-9,14,18,20,28H,1,10-13,15-16H2,2-3H3
InChIKeyXUZQPZLZOPIOJF-UHFFFAOYSA-N
XLogP3.45
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate?
The IUPAC name of [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate (CID 89055092) is [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate.
What is the SMILES notation for [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate?
The canonical SMILES for [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate is C=C(C)C(=O)OCC(COC(=O)c1ccc2sc3ccccc3c(=O)c2c1)OC(C)OCCOCCO.
What is the InChIKey of [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate?
The InChIKey is XUZQPZLZOPIOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O9S/c1-17(2)26(30)34-15-20(36-18(3)33-13-12-32-11-10-28)16-35-27(31)19-8-9-24-22(14-19)25(29)21-6-4-5-7-23(21)37-24/h4-9,14,18,20,28H,1,10-13,15-16H2,2-3H3.
What are the key properties of [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate?
[2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 3.45, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propyl] 9-oxothioxanthene-2-carboxylate is sourced from PubChem (CID 89055092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).