ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate

C14H16O5 — CID 70790086

IUPACethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5/c1-3-16-14(15)10(2)9-19-11-4-5-12-13(8-11)18-7-6-17-12/h4-5,8-9H,3,6-7H2,1-2H3/b10-9+
InChIKeyTXDJHJMKZKEFFC-MDZDMXLPSA-N
MW264.28 g/mol
LogP2.30
Rot. Bonds4

About ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate

ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate (PubChem CID 70790086) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate
PubChem CID70790086
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O5/c1-3-16-14(15)10(2)9-19-11-4-5-12-13(8-11)18-7-6-17-12/h4-5,8-9H,3,6-7H2,1-2H3/b10-9+
InChIKeyTXDJHJMKZKEFFC-MDZDMXLPSA-N
XLogP2.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.30
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

ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
CID 18392507
ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
CID 10852751
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115257264
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate (CID 70790086) is ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/Oc1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate?
The InChIKey is TXDJHJMKZKEFFC-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-16-14(15)10(2)9-19-11-4-5-12-13(8-11)18-7-6-17-12/h4-5,8-9H,3,6-7H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate?
ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate has a molecular weight of 264.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate is sourced from PubChem (CID 70790086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).