prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate

C11H16O5 — CID 162408943

IUPACprop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESC=CCOC(=O)/C=C(/C)OC1COCCO1
InChIInChI=1S/C11H16O5/c1-3-4-14-10(12)7-9(2)16-11-8-13-5-6-15-11/h3,7,11H,1,4-6,8H2,2H3/b9-7-
InChIKeyXZABVMHJGCAYPQ-CLFYSBASSA-N
MW228.24 g/mol
LogP1.01
Rot. Bonds5

About prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate

prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (PubChem CID 162408943) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
PubChem CID162408943
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameprop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESC=CCOC(=O)/C=C(/C)OC1COCCO1
InChIInChI=1S/C11H16O5/c1-3-4-14-10(12)7-9(2)16-11-8-13-5-6-15-11/h3,7,11H,1,4-6,8H2,2H3/b9-7-
InChIKeyXZABVMHJGCAYPQ-CLFYSBASSA-N
XLogP1.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 121015288
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
Pyrandiol diacetate
CID 129811109
methyl 2,2-dimethyl-5-prop-2-enoxy-4H-1,3-dioxine-6-carboxylate
CID 134859094
[(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate
CID 134895968
ethyl (Z)-3-(methoxymethoxy)but-2-enoate
CID 134937263
ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162414684

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The IUPAC name of prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (CID 162408943) is prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is C=CCOC(=O)/C=C(/C)OC1COCCO1.
What is the InChIKey of prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The InChIKey is XZABVMHJGCAYPQ-CLFYSBASSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-4-14-10(12)7-9(2)16-11-8-13-5-6-15-11/h3,7,11H,1,4-6,8H2,2H3/b9-7-.
What are the key properties of prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is sourced from PubChem (CID 162408943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).