3-(acetyloxymethyl)-4-hydroxybutanoic acid

C7H12O5 — CID 87535769

IUPAC3-(acetyloxymethyl)-4-hydroxybutanoic acid
SMILESCC(=O)OCC(CO)CC(=O)O
InChIInChI=1S/C7H12O5/c1-5(9)12-4-6(3-8)2-7(10)11/h6,8H,2-4H2,1H3,(H,10,11)
InChIKeyVPMYXIQNNZMBAE-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.37
Rot. Bonds5

About 3-(acetyloxymethyl)-4-hydroxybutanoic acid

3-(acetyloxymethyl)-4-hydroxybutanoic acid (PubChem CID 87535769) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-hydroxybutanoic acid
PubChem CID87535769
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name3-(acetyloxymethyl)-4-hydroxybutanoic acid
SMILESCC(=O)OCC(CO)CC(=O)O
InChIInChI=1S/C7H12O5/c1-5(9)12-4-6(3-8)2-7(10)11/h6,8H,2-4H2,1H3,(H,10,11)
InChIKeyVPMYXIQNNZMBAE-UHFFFAOYSA-N
XLogP-0.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-4-hydroxybutanoic acid?
The IUPAC name of 3-(acetyloxymethyl)-4-hydroxybutanoic acid (CID 87535769) is 3-(acetyloxymethyl)-4-hydroxybutanoic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-4-hydroxybutanoic acid?
The canonical SMILES for 3-(acetyloxymethyl)-4-hydroxybutanoic acid is CC(=O)OCC(CO)CC(=O)O.
What is the InChIKey of 3-(acetyloxymethyl)-4-hydroxybutanoic acid?
The InChIKey is VPMYXIQNNZMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-5(9)12-4-6(3-8)2-7(10)11/h6,8H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-(acetyloxymethyl)-4-hydroxybutanoic acid?
3-(acetyloxymethyl)-4-hydroxybutanoic acid has a molecular weight of 176.17 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-4-hydroxybutanoic acid is sourced from PubChem (CID 87535769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).