2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid

C12H16O11 — CID 87386062

IUPAC2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid
SMILESCOC(=O)C(C(=O)OC)C(C)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H16O11/c1-11(9(17)18,6(7(15)22-2)8(16)23-3)12(21,10(19)20)4-5(13)14/h6,21H,4H2,1-3H3,(H,13,14)(H,17,18)(H,19,20)
InChIKeyHHDUXFJNKQMVKD-UHFFFAOYSA-N
MW336.25 g/mol
LogP-1.67
Rot. Bonds8

About 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid

2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid (PubChem CID 87386062) has the molecular formula C12H16O11 and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid
PubChem CID87386062
Molecular FormulaC12H16O11
Molecular Weight336.25 g/mol
Exact Mass336.07
IUPAC Name2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid
SMILESCOC(=O)C(C(=O)OC)C(C)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H16O11/c1-11(9(17)18,6(7(15)22-2)8(16)23-3)12(21,10(19)20)4-5(13)14/h6,21H,4H2,1-3H3,(H,13,14)(H,17,18)(H,19,20)
InChIKeyHHDUXFJNKQMVKD-UHFFFAOYSA-N
XLogP-1.67
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
CID 87386089
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
CID 158364328
1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid
CID 87386088
2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid
CID 87385740
3-amino-3,4-dimethylpentanoic acid
CID 53414110
dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
CID 15759046
2-hydroxypropane-1,2,3-tricarboxylic acid;1-methoxy-N-(1-methoxyethyl)ethanamine
CID 87299512
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
CID 173047546
2,3-dihydroxy-2,3-bis(methoxymethyl)butanedioic acid
CID 22399558
dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
CID 114497667

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid (CID 87386062) is 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid is COC(=O)C(C(=O)OC)C(C)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid?
The InChIKey is HHDUXFJNKQMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O11/c1-11(9(17)18,6(7(15)22-2)8(16)23-3)12(21,10(19)20)4-5(13)14/h6,21H,4H2,1-3H3,(H,13,14)(H,17,18)(H,19,20).
What are the key properties of 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid?
2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid has a molecular weight of 336.25 g/mol, XLogP of -1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87386062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).