(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid

C10H8O4 — CID 6113665

IUPAC(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1OCO2
InChIInChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8-10(7)14-6-13-8/h1-5H,6H2,(H,11,12)/b5-4+
InChIKeyNWSIULATLGKZGF-SNAWJCMRSA-N
MW192.17 g/mol
LogP1.51
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid

(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid (PubChem CID 6113665) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
PubChem CID6113665
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1OCO2
InChIInChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8-10(7)14-6-13-8/h1-5H,6H2,(H,11,12)/b5-4+
InChIKeyNWSIULATLGKZGF-SNAWJCMRSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid (CID 6113665) is (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cccc2c1OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
The InChIKey is NWSIULATLGKZGF-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H8O4/c11-9(12)5-4-7-2-1-3-8-10(7)14-6-13-8/h1-5H,6H2,(H,11,12)/b5-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid?
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid has a molecular weight of 192.17 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 6113665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).