2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid

C14H14O7 — CID 77055260

IUPAC2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
SMILESCCC(Oc1cc2c(cc1C=CC(=O)O)OCO2)C(=O)O
InChIInChI=1S/C14H14O7/c1-2-9(14(17)18)21-10-6-12-11(19-7-20-12)5-8(10)3-4-13(15)16/h3-6,9H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOMFAJUKYJDEIEB-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.76
Rot. Bonds6

About 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid

2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid (PubChem CID 77055260) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
PubChem CID77055260
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
SMILESCCC(Oc1cc2c(cc1C=CC(=O)O)OCO2)C(=O)O
InChIInChI=1S/C14H14O7/c1-2-9(14(17)18)21-10-6-12-11(19-7-20-12)5-8(10)3-4-13(15)16/h3-6,9H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOMFAJUKYJDEIEB-UHFFFAOYSA-N
XLogP1.76
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 55012867
2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 64661992
3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 76939182
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
(E)-3-[6-(3-methylbut-3-enoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 114472911
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
CID 79888128
ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate
CID 64668917

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
The IUPAC name of 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid (CID 77055260) is 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid.
What is the SMILES notation for 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
The canonical SMILES for 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid is CCC(Oc1cc2c(cc1C=CC(=O)O)OCO2)C(=O)O.
What is the InChIKey of 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
The InChIKey is OMFAJUKYJDEIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c1-2-9(14(17)18)21-10-6-12-11(19-7-20-12)5-8(10)3-4-13(15)16/h3-6,9H,2,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid?
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid is sourced from PubChem (CID 77055260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).