ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate

C17H28O6 — CID 89116226

IUPACditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate
SMILESC=C(C)C(=O)OCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-11(2)13(18)21-10-9-12(14(19)22-16(3,4)5)15(20)23-17(6,7)8/h12H,1,9-10H2,2-8H3
InChIKeyXVMBWKUPJGLQBK-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.80
Rot. Bonds6

About ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate

ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate (PubChem CID 89116226) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate
PubChem CID89116226
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nameditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate
SMILESC=C(C)C(=O)OCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-11(2)13(18)21-10-9-12(14(19)22-16(3,4)5)15(20)23-17(6,7)8/h12H,1,9-10H2,2-8H3
InChIKeyXVMBWKUPJGLQBK-UHFFFAOYSA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate?
The IUPAC name of ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate (CID 89116226) is ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate is C=C(C)C(=O)OCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate?
The InChIKey is XVMBWKUPJGLQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)13(18)21-10-9-12(14(19)22-16(3,4)5)15(20)23-17(6,7)8/h12H,1,9-10H2,2-8H3.
What are the key properties of ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate?
ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate has a molecular weight of 328.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-(2-methylprop-2-enoyloxy)ethyl]propanedioate is sourced from PubChem (CID 89116226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).