ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C13H14O5 — CID 15613478

IUPACethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc2c(c1O)OCCO2
InChIInChI=1S/C13H14O5/c1-3-16-13(15)8(2)9-4-5-10-12(11(9)14)18-7-6-17-10/h4-5,14H,2-3,6-7H2,1H3
InChIKeyQTQPDWMEEQEEOT-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.74
Rot. Bonds3

About ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 15613478) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID15613478
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc2c(c1O)OCCO2
InChIInChI=1S/C13H14O5/c1-3-16-13(15)8(2)9-4-5-10-12(11(9)14)18-7-6-17-10/h4-5,14H,2-3,6-7H2,1H3
InChIKeyQTQPDWMEEQEEOT-UHFFFAOYSA-N
XLogP1.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoate
CID 15613474
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117383240
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 139405223
ethyl 2-(2-iodophenyl)prop-2-enoate
CID 131700037
ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate
CID 87417238
ethyl 2-(5-formylfuran-2-yl)prop-2-enoate
CID 141152716
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 117346426
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
CID 101193966

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 15613478) is ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is C=C(C(=O)OCC)c1ccc2c(c1O)OCCO2.
What is the InChIKey of ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is QTQPDWMEEQEEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-16-13(15)8(2)9-4-5-10-12(11(9)14)18-7-6-17-10/h4-5,14H,2-3,6-7H2,1H3.
What are the key properties of ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 15613478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).