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

C11H10O4 — CID 736823

IUPACmethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3/b5-3+
InChIKeyWPNYKVVEDMUXTO-HWKANZROSA-N
MW206.20 g/mol
LogP1.60
Rot. Bonds2

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

methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 736823) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID736823
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namemethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3/b5-3+
InChIKeyWPNYKVVEDMUXTO-HWKANZROSA-N
XLogP1.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 736823) is methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is WPNYKVVEDMUXTO-HWKANZROSA-N. The full InChI is InChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 206.20 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 736823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).