3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C8H16O4 — CID 19100216

IUPAC3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCC(O)CC(=O)O
InChIInChI=1S/C8H16O4/c1-8(2,3)12-5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyZXBQCNDIPPWHDY-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.64
Rot. Bonds4

About 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid

3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 19100216) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID19100216
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCC(O)CC(=O)O
InChIInChI=1S/C8H16O4/c1-8(2,3)12-5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyZXBQCNDIPPWHDY-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 19100216) is 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is ZXBQCNDIPPWHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-8(2,3)12-5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 19100216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).