4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate

C7H11O7- — CID 18612380

IUPAC4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate
SMILESO=C(CC(O)C(=O)[O-])OC(CO)CO
InChIInChI=1S/C7H12O7/c8-2-4(3-9)14-6(11)1-5(10)7(12)13/h4-5,8-10H,1-3H2,(H,12,13)/p-1
InChIKeyUQINQZCDOBZHQM-UHFFFAOYSA-M
MW207.16 g/mol
LogP-3.62
Rot. Bonds6

About 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate

4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate (PubChem CID 18612380) has the molecular formula C7H11O7- and a molecular weight of 207.16 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate
PubChem CID18612380
Molecular FormulaC7H11O7-
Molecular Weight207.16 g/mol
Exact Mass207.05
IUPAC Name4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate
SMILESO=C(CC(O)C(=O)[O-])OC(CO)CO
InChIInChI=1S/C7H12O7/c8-2-4(3-9)14-6(11)1-5(10)7(12)13/h4-5,8-10H,1-3H2,(H,12,13)/p-1
InChIKeyUQINQZCDOBZHQM-UHFFFAOYSA-M
XLogP-3.62
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-3.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

cadmium(2+);bis(2,3-dihydroxypropanoate)
CID 175584526
5-(1,3-dihydroxypropan-2-yloxy)-3-methyl-5-oxopentanoic acid
CID 175567598
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
2,3-dihydroxypropanoate triacetate
CID 22325987
2-hydroxybutanedioate;oxozirconium(2+)
CID 87184139
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate?
The IUPAC name of 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate (CID 18612380) is 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate is O=C(CC(O)C(=O)[O-])OC(CO)CO.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate?
The InChIKey is UQINQZCDOBZHQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O7/c8-2-4(3-9)14-6(11)1-5(10)7(12)13/h4-5,8-10H,1-3H2,(H,12,13)/p-1.
What are the key properties of 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate?
4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate has a molecular weight of 207.16 g/mol, XLogP of -3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-yloxy)-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 18612380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).