1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt

C16H16Na2O6 — CID 6335809

IUPAC—
SMILESO=C(O)CCC12C=CC(CCC(=O)O)(OO1)c1ccccc12.[Na].[Na]
InChIInChI=1S/C16H16O6.2Na/c17-13(18)5-7-15-9-10-16(22-21-15,8-6-14(19)20)12-4-2-1-3-11(12)15;;/h1-4,9-10H,5-8H2,(H,17,18)(H,19,20);;
InChIKeyRJBCGDPQKCFERR-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.58
Rot. Bonds6

About 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt

1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt (PubChem CID 6335809) has the molecular formula C16H16Na2O6 and a molecular weight of 350.28 g/mol.

Molecular Properties

Compound Name1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt
PubChem CID6335809
Molecular FormulaC16H16Na2O6
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Name—
SMILESO=C(O)CCC12C=CC(CCC(=O)O)(OO1)c1ccccc12.[Na].[Na]
InChIInChI=1S/C16H16O6.2Na/c17-13(18)5-7-15-9-10-16(22-21-15,8-6-14(19)20)12-4-2-1-3-11(12)15;;/h1-4,9-10H,5-8H2,(H,17,18)(H,19,20);;
InChIKeyRJBCGDPQKCFERR-UHFFFAOYSA-N
XLogP1.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(2-Carboxyethyl)-10-methylanthracene endoperoxide
CID 446966
3-[8-(2-Carboxyethyl)-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
CID 114747
1-Methylnaphthalene-4-propionate endoperoxide
CID 13640687
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
1-(3-Hydroxy-3,4-dimethyl-6,6-diphenyldioxan-4-yl)ethanone
CID 14983159
4-(8-Methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl)butan-2-one
CID 13691453
1-(8-Methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl)heptan-3-one
CID 13691454
4-Acetyl-3-methyl-6,6-diphenyl-1,2-dioxan-3-ol
CID 14872228
(2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
CID 15274418
(2R)-2-[(1R,8R)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
CID 15274419
disodium;3-[(1S,8R)-8-(2-carboxylatoethyl)-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoate
CID 101740377

Frequently Asked Questions

What is the IUPAC name of 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt?
The IUPAC name of 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt (CID 6335809) is not available.
What is the SMILES notation for 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt?
The canonical SMILES for 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt is O=C(O)CCC12C=CC(CCC(=O)O)(OO1)c1ccccc12.[Na].[Na].
What is the InChIKey of 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt?
The InChIKey is RJBCGDPQKCFERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6.2Na/c17-13(18)5-7-15-9-10-16(22-21-15,8-6-14(19)20)12-4-2-1-3-11(12)15;;/h1-4,9-10H,5-8H2,(H,17,18)(H,19,20);;.
What are the key properties of 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt?
1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt has a molecular weight of 350.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Etheno-2,3-benzodioxin-1,4-dipropanoic acid sodium salt is sourced from PubChem (CID 6335809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).