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

C13H18O11 — CID 87386089

IUPAC3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
SMILESCCC(C(=O)O)(C(C(=O)OC)C(=O)OC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O11/c1-4-12(10(18)19,7(8(16)23-2)9(17)24-3)13(22,11(20)21)5-6(14)15/h7,22H,4-5H2,1-3H3,(H,14,15)(H,18,19)(H,20,21)
InChIKeyVCWUHNFPPLWHAK-UHFFFAOYSA-N
MW350.28 g/mol
LogP-1.28
Rot. Bonds9

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

3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid (PubChem CID 87386089) has the molecular formula C13H18O11 and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
PubChem CID87386089
Molecular FormulaC13H18O11
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
SMILESCCC(C(=O)O)(C(C(=O)OC)C(=O)OC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O11/c1-4-12(10(18)19,7(8(16)23-2)9(17)24-3)13(22,11(20)21)5-6(14)15/h7,22H,4-5H2,1-3H3,(H,14,15)(H,18,19)(H,20,21)
InChIKeyVCWUHNFPPLWHAK-UHFFFAOYSA-N
XLogP-1.28
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

2-hydroxy-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentane-1,2,3-tricarboxylic acid
CID 87386062
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
CID 175379209
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
CID 173047546
2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
CID 87449557
azane;2-ethoxy-3-hydroxypentane-1,2,3-tricarboxylic acid
CID 174435504
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid
CID 87972924
2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid
CID 87385740
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid (CID 87386089) is 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid is CCC(C(=O)O)(C(C(=O)OC)C(=O)OC)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid?
The InChIKey is VCWUHNFPPLWHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O11/c1-4-12(10(18)19,7(8(16)23-2)9(17)24-3)13(22,11(20)21)5-6(14)15/h7,22H,4-5H2,1-3H3,(H,14,15)(H,18,19)(H,20,21).
What are the key properties of 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid?
3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid has a molecular weight of 350.28 g/mol, XLogP of -1.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87386089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).