3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid

C12H22O8 — CID 87100792

IUPAC3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
SMILESCC(O)CC(=O)O.C[C@H](CC(=O)O)OC(=O)C[C@@H](C)O
InChIInChI=1S/C8H14O5.C4H8O3/c1-5(9)3-8(12)13-6(2)4-7(10)11;1-3(5)2-4(6)7/h5-6,9H,3-4H2,1-2H3,(H,10,11);3,5H,2H2,1H3,(H,6,7)/t5-,6-;/m1./s1
InChIKeyDLXQIMADWLFRLP-KGZKBUQUSA-N
MW294.30 g/mol
LogP0.01
Rot. Bonds7

About 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid

3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid (PubChem CID 87100792) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid.

Molecular Properties

Compound Name3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
PubChem CID87100792
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
SMILESCC(O)CC(=O)O.C[C@H](CC(=O)O)OC(=O)C[C@@H](C)O
InChIInChI=1S/C8H14O5.C4H8O3/c1-5(9)3-8(12)13-6(2)4-7(10)11;1-3(5)2-4(6)7/h5-6,9H,3-4H2,1-2H3,(H,10,11);3,5H,2H2,1H3,(H,6,7)/t5-,6-;/m1./s1
InChIKeyDLXQIMADWLFRLP-KGZKBUQUSA-N
XLogP0.01
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
CID 90459779
CID 90459779
[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
CID 130381458
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
CID 58860174
3-carbonofluoridoyloxybutanoic acid
CID 130374957
ethoxyethane;3-hydroxybutanoic acid
CID 86729964
dihydroxy(oxo)phosphanium;3-hydroxybutanoic acid
CID 87534592
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
3-(3-hydroxybutanoyloxy)propanoic acid
CID 57258254

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid?
The IUPAC name of 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid (CID 87100792) is 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid.
What is the SMILES notation for 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid?
The canonical SMILES for 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid is CC(O)CC(=O)O.C[C@H](CC(=O)O)OC(=O)C[C@@H](C)O.
What is the InChIKey of 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid?
The InChIKey is DLXQIMADWLFRLP-KGZKBUQUSA-N. The full InChI is InChI=1S/C8H14O5.C4H8O3/c1-5(9)3-8(12)13-6(2)4-7(10)11;1-3(5)2-4(6)7/h5-6,9H,3-4H2,1-2H3,(H,10,11);3,5H,2H2,1H3,(H,6,7)/t5-,6-;/m1./s1.
What are the key properties of 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid?
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid has a molecular weight of 294.30 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid is sourced from PubChem (CID 87100792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).