3-(3-hydroxybutanoyloxy)propanoic acid

C7H12O5 — CID 57258254

IUPAC3-(3-hydroxybutanoyloxy)propanoic acid
SMILESCC(O)CC(=O)OCCC(=O)O
InChIInChI=1S/C7H12O5/c1-5(8)4-7(11)12-3-2-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyOBAIRXRNGMAXNG-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.22
Rot. Bonds5

About 3-(3-hydroxybutanoyloxy)propanoic acid

3-(3-hydroxybutanoyloxy)propanoic acid (PubChem CID 57258254) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(3-hydroxybutanoyloxy)propanoic acid.

Molecular Properties

Compound Name3-(3-hydroxybutanoyloxy)propanoic acid
PubChem CID57258254
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name3-(3-hydroxybutanoyloxy)propanoic acid
SMILESCC(O)CC(=O)OCCC(=O)O
InChIInChI=1S/C7H12O5/c1-5(8)4-7(11)12-3-2-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyOBAIRXRNGMAXNG-UHFFFAOYSA-N
XLogP-0.22
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 ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxybutanoate;hexanedioic acid
CID 175499749
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
3-butanoyloxypropanoic acid;ethane
CID 159299960
dodecyl 3-hydroxybutanoate
CID 18955122
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol
CID 173437255
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
CID 130381458
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
butanoic acid;3-hydroxybutanoic acid
CID 131984541
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutanoyloxy)propanoic acid?
The IUPAC name of 3-(3-hydroxybutanoyloxy)propanoic acid (CID 57258254) is 3-(3-hydroxybutanoyloxy)propanoic acid.
What is the SMILES notation for 3-(3-hydroxybutanoyloxy)propanoic acid?
The canonical SMILES for 3-(3-hydroxybutanoyloxy)propanoic acid is CC(O)CC(=O)OCCC(=O)O.
What is the InChIKey of 3-(3-hydroxybutanoyloxy)propanoic acid?
The InChIKey is OBAIRXRNGMAXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-5(8)4-7(11)12-3-2-6(9)10/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-(3-hydroxybutanoyloxy)propanoic acid?
3-(3-hydroxybutanoyloxy)propanoic acid has a molecular weight of 176.17 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutanoyloxy)propanoic acid is sourced from PubChem (CID 57258254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).