2-[4-(oxan-2-yloxy)butyl]propanedioic acid

C12H20O6 — CID 19088339

IUPAC2-[4-(oxan-2-yloxy)butyl]propanedioic acid
SMILESO=C(O)C(CCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C12H20O6/c13-11(14)9(12(15)16)5-1-3-7-17-10-6-2-4-8-18-10/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyKFLIHIUTGFDUDB-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.49
Rot. Bonds8

About 2-[4-(oxan-2-yloxy)butyl]propanedioic acid

2-[4-(oxan-2-yloxy)butyl]propanedioic acid (PubChem CID 19088339) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[4-(oxan-2-yloxy)butyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(oxan-2-yloxy)butyl]propanedioic acid
PubChem CID19088339
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-[4-(oxan-2-yloxy)butyl]propanedioic acid
SMILESO=C(O)C(CCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C12H20O6/c13-11(14)9(12(15)16)5-1-3-7-17-10-6-2-4-8-18-10/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyKFLIHIUTGFDUDB-UHFFFAOYSA-N
XLogP1.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-yloxy)butyl]propanedioic acid?
The IUPAC name of 2-[4-(oxan-2-yloxy)butyl]propanedioic acid (CID 19088339) is 2-[4-(oxan-2-yloxy)butyl]propanedioic acid.
What is the SMILES notation for 2-[4-(oxan-2-yloxy)butyl]propanedioic acid?
The canonical SMILES for 2-[4-(oxan-2-yloxy)butyl]propanedioic acid is O=C(O)C(CCCCOC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[4-(oxan-2-yloxy)butyl]propanedioic acid?
The InChIKey is KFLIHIUTGFDUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c13-11(14)9(12(15)16)5-1-3-7-17-10-6-2-4-8-18-10/h9-10H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(oxan-2-yloxy)butyl]propanedioic acid?
2-[4-(oxan-2-yloxy)butyl]propanedioic acid has a molecular weight of 260.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-yloxy)butyl]propanedioic acid is sourced from PubChem (CID 19088339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).