1,4-dioxane;2-hydroxybutanedioic acid

C8H14O7 — CID 129184976

IUPAC1,4-dioxane;2-hydroxybutanedioic acid
SMILESC1COCCO1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C4H8O2/c5-2(4(8)9)1-3(6)7;1-2-6-4-3-5-1/h2,5H,1H2,(H,6,7)(H,8,9);1-4H2
InChIKeyOKYYVDUQJANFHU-UHFFFAOYSA-N
MW222.19 g/mol
LogP-1.06
Rot. Bonds3

About 1,4-dioxane;2-hydroxybutanedioic acid

1,4-dioxane;2-hydroxybutanedioic acid (PubChem CID 129184976) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is 1,4-dioxane;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name1,4-dioxane;2-hydroxybutanedioic acid
PubChem CID129184976
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name1,4-dioxane;2-hydroxybutanedioic acid
SMILESC1COCCO1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C4H8O2/c5-2(4(8)9)1-3(6)7;1-2-6-4-3-5-1/h2,5H,1H2,(H,6,7)(H,8,9);1-4H2
InChIKeyOKYYVDUQJANFHU-UHFFFAOYSA-N
XLogP-1.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;2-hydroxybutanedioic acid?
The IUPAC name of 1,4-dioxane;2-hydroxybutanedioic acid (CID 129184976) is 1,4-dioxane;2-hydroxybutanedioic acid.
What is the SMILES notation for 1,4-dioxane;2-hydroxybutanedioic acid?
The canonical SMILES for 1,4-dioxane;2-hydroxybutanedioic acid is C1COCCO1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 1,4-dioxane;2-hydroxybutanedioic acid?
The InChIKey is OKYYVDUQJANFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.C4H8O2/c5-2(4(8)9)1-3(6)7;1-2-6-4-3-5-1/h2,5H,1H2,(H,6,7)(H,8,9);1-4H2.
What are the key properties of 1,4-dioxane;2-hydroxybutanedioic acid?
1,4-dioxane;2-hydroxybutanedioic acid has a molecular weight of 222.19 g/mol, XLogP of -1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;2-hydroxybutanedioic acid is sourced from PubChem (CID 129184976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).