(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid

C9H16O6 — CID 141434844

IUPAC(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
SMILESCC(C)CCOC(=O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H16O6/c1-5(2)3-4-15-9(14)7(11)6(10)8(12)13/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyFBMJLJVJKYPFEF-RNFRBKRXSA-N
MW220.22 g/mol
LogP-0.62
Rot. Bonds6

About (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid

(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid (PubChem CID 141434844) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
PubChem CID141434844
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
SMILESCC(C)CCOC(=O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H16O6/c1-5(2)3-4-15-9(14)7(11)6(10)8(12)13/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyFBMJLJVJKYPFEF-RNFRBKRXSA-N
XLogP-0.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
CID 86107122
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91402691
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
(2S,3S)-2,3-dihydroxybutanedioic acid;ethane-1,2-diamine
CID 57365622
bis((2S,3S)-2,3-dihydroxybutanedioic acid);ethane-1,2-diamine
CID 133126863
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium
CID 118341268
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid (CID 141434844) is (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid is CC(C)CCOC(=O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid?
The InChIKey is FBMJLJVJKYPFEF-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H16O6/c1-5(2)3-4-15-9(14)7(11)6(10)8(12)13/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)/t6-,7-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid?
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid has a molecular weight of 220.22 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid is sourced from PubChem (CID 141434844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).