tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate

C20H34O8 — CID 10222764

IUPACtributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(C(=O)OCCCC)C(C(C)=O)C(=O)OCCCC
InChIInChI=1S/C20H34O8/c1-5-8-11-26-16(22)14-20(25,19(24)28-13-10-7-3)17(15(4)21)18(23)27-12-9-6-2/h17,25H,5-14H2,1-4H3
InChIKeyPESZCXUNMKAYME-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.34
Rot. Bonds15

About tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate

tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate (PubChem CID 10222764) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
PubChem CID10222764
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Nametributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(C(=O)OCCCC)C(C(C)=O)C(=O)OCCCC
InChIInChI=1S/C20H34O8/c1-5-8-11-26-16(22)14-20(25,19(24)28-13-10-7-3)17(15(4)21)18(23)27-12-9-6-2/h17,25H,5-14H2,1-4H3
InChIKeyPESZCXUNMKAYME-UHFFFAOYSA-N
XLogP2.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22287942
tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
CID 87917391
tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate
CID 176655589
tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22114518
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541

Frequently Asked Questions

What is the IUPAC name of tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate (CID 10222764) is tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate is CCCCOC(=O)CC(O)(C(=O)OCCCC)C(C(C)=O)C(=O)OCCCC.
What is the InChIKey of tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The InChIKey is PESZCXUNMKAYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-5-8-11-26-16(22)14-20(25,19(24)28-13-10-7-3)17(15(4)21)18(23)27-12-9-6-2/h17,25H,5-14H2,1-4H3.
What are the key properties of tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate has a molecular weight of 402.48 g/mol, XLogP of 2.34, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate is sourced from PubChem (CID 10222764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).