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

C10H16O5 — CID 162414684

IUPACethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)OC1COCCO1
InChIInChI=1S/C10H16O5/c1-3-13-9(11)6-8(2)15-10-7-12-4-5-14-10/h6,10H,3-5,7H2,1-2H3/b8-6-
InChIKeyCVPFELAOEUTMDJ-VURMDHGXSA-N
MW216.23 g/mol
LogP0.84
Rot. Bonds4

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

ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (PubChem CID 162414684) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
PubChem CID162414684
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESCCOC(=O)/C=C(/C)OC1COCCO1
InChIInChI=1S/C10H16O5/c1-3-13-9(11)6-8(2)15-10-7-12-4-5-14-10/h6,10H,3-5,7H2,1-2H3/b8-6-
InChIKeyCVPFELAOEUTMDJ-VURMDHGXSA-N
XLogP0.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.84
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
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
ethyl (Z)-3-(methoxymethoxy)but-2-enoate
CID 134937263

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (CID 162414684) is ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is CCOC(=O)/C=C(/C)OC1COCCO1.
What is the InChIKey of ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The InChIKey is CVPFELAOEUTMDJ-VURMDHGXSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-13-9(11)6-8(2)15-10-7-12-4-5-14-10/h6,10H,3-5,7H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate has a molecular weight of 216.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is sourced from PubChem (CID 162414684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).