tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate

C20H34O8 — CID 22114518

IUPACtris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
SMILESCC(=O)C(C(=O)OCC(C)C)C(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C20H34O8/c1-12(2)9-26-16(22)8-20(25,19(24)28-11-14(5)6)17(15(7)21)18(23)27-10-13(3)4/h12-14,17,25H,8-11H2,1-7H3
InChIKeyWGZAIGHLDHPUHV-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.91
Rot. Bonds12

About tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate

tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate (PubChem CID 22114518) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
PubChem CID22114518
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Nametris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
SMILESCC(=O)C(C(=O)OCC(C)C)C(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C20H34O8/c1-12(2)9-26-16(22)8-20(25,19(24)28-11-14(5)6)17(15(7)21)18(23)27-10-13(3)4/h12-14,17,25H,8-11H2,1-7H3
InChIKeyWGZAIGHLDHPUHV-UHFFFAOYSA-N
XLogP1.91
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 10222764
bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
CID 175175541
bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate
CID 18618106
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
CID 87917391
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
bis(2-methylpropyl) 2,2,3-trimethylbutanedioate
CID 22639843
2-methylpropyl 3,3-dimethylpent-4-enoate
CID 71371395
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid
CID 146580490

Frequently Asked Questions

What is the IUPAC name of tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The IUPAC name of tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate (CID 22114518) is tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The canonical SMILES for tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate is CC(=O)C(C(=O)OCC(C)C)C(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The InChIKey is WGZAIGHLDHPUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-12(2)9-26-16(22)8-20(25,19(24)28-11-14(5)6)17(15(7)21)18(23)27-10-13(3)4/h12-14,17,25H,8-11H2,1-7H3.
What are the key properties of tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate has a molecular weight of 402.48 g/mol, XLogP of 1.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate is sourced from PubChem (CID 22114518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).