tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate

C15H26O6 — CID 118579615

IUPACtert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(O)(COCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O6/c1-7-19-9-15(18,10-20-13(17)11(2)3)8-12(16)21-14(4,5)6/h18H,2,7-10H2,1,3-6H3
InChIKeyCXERIWGOEWCXQB-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.61
Rot. Bonds8

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

tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 118579615) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Nametert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID118579615
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(O)(COCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O6/c1-7-19-9-15(18,10-20-13(17)11(2)3)8-12(16)21-14(4,5)6/h18H,2,7-10H2,1,3-6H3
InChIKeyCXERIWGOEWCXQB-UHFFFAOYSA-N
XLogP1.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.61
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 tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate (CID 118579615) is tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCC(O)(COCC)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is CXERIWGOEWCXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-7-19-9-15(18,10-20-13(17)11(2)3)8-12(16)21-14(4,5)6/h18H,2,7-10H2,1,3-6H3.
What are the key properties of tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 302.37 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethoxymethyl)-3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 118579615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).