ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate

C13H22O6 — CID 118579612

IUPACethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(O)(COCC)CC(=O)OCC
InChIInChI=1S/C13H22O6/c1-5-17-8-13(16,7-11(14)18-6-2)9-19-12(15)10(3)4/h16H,3,5-9H2,1-2,4H3
InChIKeyFVEOTNOUPFUHLY-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.83
Rot. Bonds9

About ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate

ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 118579612) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Nameethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID118579612
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nameethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(O)(COCC)CC(=O)OCC
InChIInChI=1S/C13H22O6/c1-5-17-8-13(16,7-11(14)18-6-2)9-19-12(15)10(3)4/h16H,3,5-9H2,1-2,4H3
InChIKeyFVEOTNOUPFUHLY-UHFFFAOYSA-N
XLogP0.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate (CID 118579612) is ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCC(O)(COCC)CC(=O)OCC.
What is the InChIKey of ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is FVEOTNOUPFUHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-5-17-8-13(16,7-11(14)18-6-2)9-19-12(15)10(3)4/h16H,3,5-9H2,1-2,4H3.
What are the key properties of ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 274.31 g/mol, XLogP of 0.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 118579612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).