3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid

C7H12O6 — CID 58860174

IUPAC3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)COCO
InChIInChI=1S/C7H12O6/c1-5(2-6(9)10)13-7(11)3-12-4-8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeySBRUQTAKIODBHZ-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.64
Rot. Bonds6

About 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid

3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid (PubChem CID 58860174) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
PubChem CID58860174
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)COCO
InChIInChI=1S/C7H12O6/c1-5(2-6(9)10)13-7(11)3-12-4-8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeySBRUQTAKIODBHZ-UHFFFAOYSA-N
XLogP-0.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid?
The IUPAC name of 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid (CID 58860174) is 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid?
The canonical SMILES for 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid is CC(CC(=O)O)OC(=O)COCO.
What is the InChIKey of 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid?
The InChIKey is SBRUQTAKIODBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-5(2-6(9)10)13-7(11)3-12-4-8/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid?
3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid has a molecular weight of 192.17 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid is sourced from PubChem (CID 58860174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).