ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate

C22H34O11 — CID 159587669

IUPACethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)O)C(=O)OCC.C=CC1CC1(C(=O)OCC)C(=O)OCCO.OCCO
InChIInChI=1S/C11H16O5.C9H12O4.C2H6O2/c1-3-8-7-11(8,9(13)15-4-2)10(14)16-6-5-12;1-3-6-5-9(6,7(10)11)8(12)13-4-2;3-1-2-4/h3,8,12H,1,4-7H2,2H3;3,6H,1,4-5H2,2H3,(H,10,11);3-4H,1-2H2
InChIKeyMJVHEMXLVBITBO-UHFFFAOYSA-N
MW474.50 g/mol
LogP0.07
Rot. Bonds11

About ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate

ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate (PubChem CID 159587669) has the molecular formula C22H34O11 and a molecular weight of 474.50 g/mol. Its IUPAC name is ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nameethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
PubChem CID159587669
Molecular FormulaC22H34O11
Molecular Weight474.50 g/mol
Exact Mass474.21
IUPAC Nameethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)O)C(=O)OCC.C=CC1CC1(C(=O)OCC)C(=O)OCCO.OCCO
InChIInChI=1S/C11H16O5.C9H12O4.C2H6O2/c1-3-8-7-11(8,9(13)15-4-2)10(14)16-6-5-12;1-3-6-5-9(6,7(10)11)8(12)13-4-2;3-1-2-4/h3,8,12H,1,4-7H2,2H3;3,6H,1,4-5H2,2H3,(H,10,11);3-4H,1-2H2
InChIKeyMJVHEMXLVBITBO-UHFFFAOYSA-N
XLogP0.07
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O'-[2-(2-ethenyl-1-methoxycarbonylcyclopropanecarbonyl)oxyethyl] 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 15379711
2-Ethenyl-1-[2-(2-ethoxyethoxy)ethoxycarbonyl]cyclopropane-1-carboxylic acid
CID 20504382
Bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
Bis(prop-2-enyl) 2-ethenylcyclopropane-1,1-dicarboxylate;2-ethenyl-2,3-dimethylcyclopropane-1,1-dicarboxylic acid
CID 67897247
1-O'-[2,2-bis[(2-ethenyl-1-methoxycarbonylcyclopropanecarbonyl)oxymethyl]butyl] 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 101713923
1-O'-[2-[2-[2-(2-ethenyl-1-methoxycarbonylcyclopropanecarbonyl)oxyethoxy]ethoxy]ethyl] 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 118199295
1-O'-[3-(2-ethenyl-1-methoxycarbonylcyclopropanecarbonyl)oxy-2-[(2-ethenyl-1-methoxycarbonylcyclopropanecarbonyl)oxymethyl]propyl] 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 126624415
1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227315
4-[2-(2-Ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxy]-4-oxobutanoic acid
CID 134235768
Bis(3-hydroxypropyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134235769
1-O'-(4-hydroxybutyl) 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134235770
1-O'-(3,4-dihydroxybutyl) 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134235771

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate (CID 159587669) is ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate is C=CC1CC1(C(=O)O)C(=O)OCC.C=CC1CC1(C(=O)OCC)C(=O)OCCO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
The InChIKey is MJVHEMXLVBITBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5.C9H12O4.C2H6O2/c1-3-8-7-11(8,9(13)15-4-2)10(14)16-6-5-12;1-3-6-5-9(6,7(10)11)8(12)13-4-2;3-1-2-4/h3,8,12H,1,4-7H2,2H3;3,6H,1,4-5H2,2H3,(H,10,11);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate has a molecular weight of 474.50 g/mol, XLogP of 0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 159587669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).