2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid

C9H14O6 — CID 174880764

IUPAC2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid
SMILESCC(C)=C(C)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H14O6/c1-4(2)5(3)15-9(14)7(11)6(10)8(12)13/h6-7,10-11H,1-3H3,(H,12,13)
InChIKeyHIXJLGCVYBCZCX-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.35
Rot. Bonds4

About 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid

2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid (PubChem CID 174880764) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid
PubChem CID174880764
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid
SMILESCC(C)=C(C)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H14O6/c1-4(2)5(3)15-9(14)7(11)6(10)8(12)13/h6-7,10-11H,1-3H3,(H,12,13)
InChIKeyHIXJLGCVYBCZCX-UHFFFAOYSA-N
XLogP-0.35
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069
2,3-dihydroxy-4-(2-hydroxypropanoyloxy)-4-oxobutanoic acid
CID 88640812
4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc
CID 174484523
(2R,3R)-4-aminooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 89355402
octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride
CID 173234889
4-arsanyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 173073115
CID 88745910
CID 88745910
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
CID 175721627
CID 175721627
(2R,3S)-2,3-dihydroxybutanedioic acid;zinc
CID 175911129

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid?
The IUPAC name of 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid (CID 174880764) is 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid is CC(C)=C(C)OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid?
The InChIKey is HIXJLGCVYBCZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-4(2)5(3)15-9(14)7(11)6(10)8(12)13/h6-7,10-11H,1-3H3,(H,12,13).
What are the key properties of 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid?
2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid has a molecular weight of 218.20 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 174880764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).