chempirical

1,3-Benzodioxole-5-propanoic acid

C10H10O4CAS 2815-95-4194.19 g/mol

Open in Covalent MOL file
OHOOO
AcetalCarboxylic acidEther

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
Melting point
81–85 °C
logP
1.43Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
2815-95-4
SMILES
O=C(O)CCc1ccc2c(c1)OCO2
InChIKey
UIYJGLLTSVRSBM-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 3,4-Methylenedioxydihydrocinnamic acid
  • 3-[Benzo[1,3]dioxol-5-yl]propionic acid
  • 3-(Benzodioxol-5-yl)propionic acid
  • 3-(Benzo[d][1,3]dioxol-5-yl)propanoic acid
  • 3-(1,3-Benzodioxol-5-yl)propanoic acid
  • 3-(1,3-Dioxaindan-5-yl)propanoic acid
  • Hydrocinnamic acid, 3,4-(methylenedioxy)-
  • 3-(3,4-Methylenedioxyphenyl)propionic acid
  • 3,4-(Methylenedioxy)hydrocinnamic acid
  • 1,3-Benzodioxole-5-propionic acid
  • NSC 55524

Work with 1,3-Benzodioxole-5-propanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Benzodioxole-5-acetic acid2861-28-171 % similar 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-266 % similar Dulcinyl55418-52-563 % similar 1,4-Benzenedipropanoic acid4251-21-261 % similar Dihydroferulic acid1135-23-557 % similar Dihydrocaffeic acid1078-61-155 % similar 3,4-Diethoxybenzeneacetic acid38464-04-954 % similar Tetrahydropiperine23434-88-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 1,4-Diacetoxybenzene1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 Kakuol18607-90-4

Elsewhere

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