methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate

C11H10O5 — CID 71605511

IUPACmethyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(O)ccc2c1OCO2
InChIInChI=1S/C11H10O5/c1-14-10(13)5-2-7-8(12)3-4-9-11(7)16-6-15-9/h2-5,12H,6H2,1H3/b5-2+
InChIKeyZKMJCODFIFXNQE-GORDUTHDSA-N
MW222.20 g/mol
LogP1.31
Rot. Bonds2

About methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate

methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate (PubChem CID 71605511) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
PubChem CID71605511
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Namemethyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(O)ccc2c1OCO2
InChIInChI=1S/C11H10O5/c1-14-10(13)5-2-7-8(12)3-4-9-11(7)16-6-15-9/h2-5,12H,6H2,1H3/b5-2+
InChIKeyZKMJCODFIFXNQE-GORDUTHDSA-N
XLogP1.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.31
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

methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 102452597
4-methanimidoyl-1,3-benzodioxol-5-ol
CID 136650765
ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
CID 71605161
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 102253518
(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid
CID 71605327
(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
CID 170877122
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
methyl 3-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)prop-2-enoate
CID 87113568
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate
CID 71605330

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate (CID 71605511) is methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate is COC(=O)/C=C/c1c(O)ccc2c1OCO2.
What is the InChIKey of methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate?
The InChIKey is ZKMJCODFIFXNQE-GORDUTHDSA-N. The full InChI is InChI=1S/C11H10O5/c1-14-10(13)5-2-7-8(12)3-4-9-11(7)16-6-15-9/h2-5,12H,6H2,1H3/b5-2+.
What are the key properties of methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate?
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate has a molecular weight of 222.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate is sourced from PubChem (CID 71605511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).