tributyl 2-acetyloxypropane-1,2,3-tricarboxylate

C20H34O8 — CID 6505

IUPACtributyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
InChIKeyQZCLKYGREBVARF-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.10
Rot. Bonds15

About tributyl 2-acetyloxypropane-1,2,3-tricarboxylate

tributyl 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 6505) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is tributyl 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID6505
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Nametributyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
InChIKeyQZCLKYGREBVARF-UHFFFAOYSA-N
XLogP3.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of tributyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-acetyloxypropane-1,2,3-tricarboxylate (CID 6505) is tributyl 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-acetyloxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC.
What is the InChIKey of tributyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is QZCLKYGREBVARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3.
What are the key properties of tributyl 2-acetyloxypropane-1,2,3-tricarboxylate?
tributyl 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 402.48 g/mol, XLogP of 3.10, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 6505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).