tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate

C12H20O5 — CID 121015288

IUPACtert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESC/C(=C/C(=O)OC(C)(C)C)OC1COCCO1
InChIInChI=1S/C12H20O5/c1-9(7-10(13)17-12(2,3)4)16-11-8-14-5-6-15-11/h7,11H,5-6,8H2,1-4H3/b9-7-
InChIKeyPLRGBQAFTKFITG-CLFYSBASSA-N
MW244.29 g/mol
LogP1.62
Rot. Bonds3

About tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate

tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (PubChem CID 121015288) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
PubChem CID121015288
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nametert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESC/C(=C/C(=O)OC(C)(C)C)OC1COCCO1
InChIInChI=1S/C12H20O5/c1-9(7-10(13)17-12(2,3)4)16-11-8-14-5-6-15-11/h7,11H,5-6,8H2,1-4H3/b9-7-
InChIKeyPLRGBQAFTKFITG-CLFYSBASSA-N
XLogP1.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(r,s)-4,5-Dimethoxy-5h-furan-2-one
CID 12615322
(3-methoxy-5-oxo-2H-furan-2-yl) acetate
CID 12886070
(r,s)-5-Butoxy-4-methoxy-5h-furan-2-one
CID 85535216
(r,s)-5-Allyloxy-4-methoxy-5h-furan-2-one
CID 85535218
2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
CID 558963
(R)-2-tert-Butyl-6-methyl-1,3-dioxin-4-one
CID 13617605
propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 121222390
ethyl (Z)-3-(1,4-dioxan-2-yloxy)-2-methylbut-2-enoate
CID 121223822
prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162408943
ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162414684
Acetic acid, 2,2'-(3,6-dimethoxy-1,4-dioxane-2,5-diylidene)bis-, dimethyl ester
CID 5366000
2(5H)-Furanone, 4-[(2-methoxyethoxy)methoxy]-
CID 11206248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The IUPAC name of tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (CID 121015288) is tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is C/C(=C/C(=O)OC(C)(C)C)OC1COCCO1.
What is the InChIKey of tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The InChIKey is PLRGBQAFTKFITG-CLFYSBASSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(7-10(13)17-12(2,3)4)16-11-8-14-5-6-15-11/h7,11H,5-6,8H2,1-4H3/b9-7-.
What are the key properties of tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is sourced from PubChem (CID 121015288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).