2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid

C12H12O6 — CID 22418952

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
SMILESO=C(O)C(Cc1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H12O6/c13-11(14)8(12(15)16)6-7-2-1-3-9-10(7)18-5-4-17-9/h1-3,8H,4-6H2,(H,13,14)(H,15,16)
InChIKeyALYAWVOMFCCBJF-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.79
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid

2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid (PubChem CID 22418952) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
PubChem CID22418952
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
SMILESO=C(O)C(Cc1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H12O6/c13-11(14)8(12(15)16)6-7-2-1-3-9-10(7)18-5-4-17-9/h1-3,8H,4-6H2,(H,13,14)(H,15,16)
InChIKeyALYAWVOMFCCBJF-UHFFFAOYSA-N
XLogP0.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine;hydrochloride
CID 2795039
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
2-chloro-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)acetamide
CID 66568539
5-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 177208760
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanamide
CID 115595938

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid (CID 22418952) is 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid is O=C(O)C(Cc1cccc2c1OCCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid?
The InChIKey is ALYAWVOMFCCBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-11(14)8(12(15)16)6-7-2-1-3-9-10(7)18-5-4-17-9/h1-3,8H,4-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid?
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid has a molecular weight of 252.22 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 22418952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).