2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid

C8H12O7 — CID 19075768

IUPAC2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid
SMILESCC(OC1COCCO1)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-8(6(9)10,7(11)12)15-5-4-13-2-3-14-5/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyJOEYWGIGLLTMET-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.70
Rot. Bonds4

About 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid

2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid (PubChem CID 19075768) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid
PubChem CID19075768
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid
SMILESCC(OC1COCCO1)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-8(6(9)10,7(11)12)15-5-4-13-2-3-14-5/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyJOEYWGIGLLTMET-UHFFFAOYSA-N
XLogP-0.70
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid?
The IUPAC name of 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid (CID 19075768) is 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid?
The canonical SMILES for 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid is CC(OC1COCCO1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid?
The InChIKey is JOEYWGIGLLTMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-8(6(9)10,7(11)12)15-5-4-13-2-3-14-5/h5H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid?
2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid has a molecular weight of 220.18 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yloxy)-2-methylpropanedioic acid is sourced from PubChem (CID 19075768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).