ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate

C16H18O5 — CID 66899591

IUPACethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate
SMILESCCOC(=O)C=C(C)OC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C16H18O5/c1-3-18-15(17)9-12(2)21-16-11-19-14(10-20-16)13-7-5-4-6-8-13/h4-5,7,9-11H,3,6,8H2,1-2H3
InChIKeyKNSJEHPUYPJUPY-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.43
Rot. Bonds5

About ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate

ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate (PubChem CID 66899591) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate
PubChem CID66899591
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Nameethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate
SMILESCCOC(=O)C=C(C)OC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C16H18O5/c1-3-18-15(17)9-12(2)21-16-11-19-14(10-20-16)13-7-5-4-6-8-13/h4-5,7,9-11H,3,6,8H2,1-2H3
InChIKeyKNSJEHPUYPJUPY-UHFFFAOYSA-N
XLogP3.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate?
The IUPAC name of ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate (CID 66899591) is ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate.
What is the SMILES notation for ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate?
The canonical SMILES for ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate is CCOC(=O)C=C(C)OC1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate?
The InChIKey is KNSJEHPUYPJUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-18-15(17)9-12(2)21-16-11-19-14(10-20-16)13-7-5-4-6-8-13/h4-5,7,9-11H,3,6,8H2,1-2H3.
What are the key properties of ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate?
ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate has a molecular weight of 290.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]but-2-enoate is sourced from PubChem (CID 66899591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).