2-(oxan-2-yloxy)propanedioic acid

C8H12O6 — CID 54390827

IUPAC2-(oxan-2-yloxy)propanedioic acid
SMILESO=C(O)C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C8H12O6/c9-7(10)6(8(11)12)14-5-3-1-2-4-13-5/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyVGMWLPCDCMMBAL-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.07
Rot. Bonds4

About 2-(oxan-2-yloxy)propanedioic acid

2-(oxan-2-yloxy)propanedioic acid (PubChem CID 54390827) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)propanedioic acid.

Molecular Properties

Compound Name2-(oxan-2-yloxy)propanedioic acid
PubChem CID54390827
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-(oxan-2-yloxy)propanedioic acid
SMILESO=C(O)C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C8H12O6/c9-7(10)6(8(11)12)14-5-3-1-2-4-13-5/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyVGMWLPCDCMMBAL-UHFFFAOYSA-N
XLogP0.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)propanedioic acid?
The IUPAC name of 2-(oxan-2-yloxy)propanedioic acid (CID 54390827) is 2-(oxan-2-yloxy)propanedioic acid.
What is the SMILES notation for 2-(oxan-2-yloxy)propanedioic acid?
The canonical SMILES for 2-(oxan-2-yloxy)propanedioic acid is O=C(O)C(OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-(oxan-2-yloxy)propanedioic acid?
The InChIKey is VGMWLPCDCMMBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c9-7(10)6(8(11)12)14-5-3-1-2-4-13-5/h5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-(oxan-2-yloxy)propanedioic acid?
2-(oxan-2-yloxy)propanedioic acid has a molecular weight of 204.18 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)propanedioic acid is sourced from PubChem (CID 54390827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).