3-(1,4-benzodioxin-5-yl)pent-2-enoic acid

C13H12O4 — CID 57196993

IUPAC3-(1,4-benzodioxin-5-yl)pent-2-enoic acid
SMILESCCC(=CC(=O)O)c1cccc2c1OC=CO2
InChIInChI=1S/C13H12O4/c1-2-9(8-12(14)15)10-4-3-5-11-13(10)17-7-6-16-11/h3-8H,2H2,1H3,(H,14,15)
InChIKeyJMFZVISFEQKHGS-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.81
Rot. Bonds3

About 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid

3-(1,4-benzodioxin-5-yl)pent-2-enoic acid (PubChem CID 57196993) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid.

Molecular Properties

Compound Name3-(1,4-benzodioxin-5-yl)pent-2-enoic acid
PubChem CID57196993
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name3-(1,4-benzodioxin-5-yl)pent-2-enoic acid
SMILESCCC(=CC(=O)O)c1cccc2c1OC=CO2
InChIInChI=1S/C13H12O4/c1-2-9(8-12(14)15)10-4-3-5-11-13(10)17-7-6-16-11/h3-8H,2H2,1H3,(H,14,15)
InChIKeyJMFZVISFEQKHGS-UHFFFAOYSA-N
XLogP2.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.81
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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Related Compounds

methyl 1,4-benzodioxine-5-carboxylate
CID 15380893
(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid
CID 82076954
(Z)-3-(2,3-difluorophenyl)pent-2-enoic acid
CID 67458775
(E)-3-(2,3-diethoxyphenyl)pent-2-enoic acid
CID 83950039
(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
CID 83959383
(Z)-3-(furan-2-yl)pent-2-enoic acid
CID 62632161
4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454
(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid
CID 83949804
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
(E)-3-(3-chloro-2-methoxyphenyl)hex-2-enoic acid
CID 66969645
3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pent-2-enoic acid
CID 68579544
(E)-3-[4-(2-fluorophenyl)phenyl]pent-2-enoic acid
CID 82544074

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid?
The IUPAC name of 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid (CID 57196993) is 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid.
What is the SMILES notation for 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid?
The canonical SMILES for 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid is CCC(=CC(=O)O)c1cccc2c1OC=CO2.
What is the InChIKey of 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid?
The InChIKey is JMFZVISFEQKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-9(8-12(14)15)10-4-3-5-11-13(10)17-7-6-16-11/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid?
3-(1,4-benzodioxin-5-yl)pent-2-enoic acid has a molecular weight of 232.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-benzodioxin-5-yl)pent-2-enoic acid is sourced from PubChem (CID 57196993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).