bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate

C22H26O9 — CID 139626180

IUPACbis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(C)OC(=O)c1cccc(CCO)c1C(=O)OC(C)OC(=O)C(=C)C
InChIInChI=1S/C22H26O9/c1-12(2)19(24)28-14(5)30-21(26)17-9-7-8-16(10-11-23)18(17)22(27)31-15(6)29-20(25)13(3)4/h7-9,14-15,23H,1,3,10-11H2,2,4-6H3
InChIKeyGHJOQBNNUWEWKO-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.47
Rot. Bonds10

About bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate

bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate (PubChem CID 139626180) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate
PubChem CID139626180
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Namebis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(C)OC(=O)c1cccc(CCO)c1C(=O)OC(C)OC(=O)C(=C)C
InChIInChI=1S/C22H26O9/c1-12(2)19(24)28-14(5)30-21(26)17-9-7-8-16(10-11-23)18(17)22(27)31-15(6)29-20(25)13(3)4/h7-9,14-15,23H,1,3,10-11H2,2,4-6H3
InChIKeyGHJOQBNNUWEWKO-UHFFFAOYSA-N
XLogP2.47
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate?
The IUPAC name of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate (CID 139626180) is bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate?
The canonical SMILES for bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate is C=C(C)C(=O)OC(C)OC(=O)c1cccc(CCO)c1C(=O)OC(C)OC(=O)C(=C)C.
What is the InChIKey of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate?
The InChIKey is GHJOQBNNUWEWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O9/c1-12(2)19(24)28-14(5)30-21(26)17-9-7-8-16(10-11-23)18(17)22(27)31-15(6)29-20(25)13(3)4/h7-9,14-15,23H,1,3,10-11H2,2,4-6H3.
What are the key properties of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate?
bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate has a molecular weight of 434.44 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 139626180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).