4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid

C13H16O5 — CID 84617965

IUPAC4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
SMILESO=C(O)CCCOCC1COc2ccccc2O1
InChIInChI=1S/C13H16O5/c14-13(15)6-3-7-16-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10H,3,6-9H2,(H,14,15)
InChIKeyDBTWCDGBMCGLLW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.71
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid (PubChem CID 84617965) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
PubChem CID84617965
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
SMILESO=C(O)CCCOCC1COc2ccccc2O1
InChIInChI=1S/C13H16O5/c14-13(15)6-3-7-16-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10H,3,6-9H2,(H,14,15)
InChIKeyDBTWCDGBMCGLLW-UHFFFAOYSA-N
XLogP1.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 54245127
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
CID 54409496
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)propanoic acid
CID 45122038
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
2-[cyclopropylmethyl(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)amino]acetic acid
CID 43656423
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid (CID 84617965) is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid is O=C(O)CCCOCC1COc2ccccc2O1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid?
The InChIKey is DBTWCDGBMCGLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-13(15)6-3-7-16-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10H,3,6-9H2,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid is sourced from PubChem (CID 84617965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).