tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate

C21H36O8 — CID 14718315

IUPACtributyl 2-propanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)CC)C(=O)OCCCC
InChIInChI=1S/C21H36O8/c1-5-9-12-26-18(23)15-21(29-17(22)8-4,20(25)28-14-11-7-3)16-19(24)27-13-10-6-2/h5-16H2,1-4H3
InChIKeyGHHYPHLMPOXAQT-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.49
Rot. Bonds16

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

tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate (PubChem CID 14718315) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-propanoyloxypropane-1,2,3-tricarboxylate
PubChem CID14718315
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Nametributyl 2-propanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)CC)C(=O)OCCCC
InChIInChI=1S/C21H36O8/c1-5-9-12-26-18(23)15-21(29-17(22)8-4,20(25)28-14-11-7-3)16-19(24)27-13-10-6-2/h5-16H2,1-4H3
InChIKeyGHHYPHLMPOXAQT-UHFFFAOYSA-N
XLogP3.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.49
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-propanoyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate (CID 14718315) is tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)CC)C(=O)OCCCC.
What is the InChIKey of tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The InChIKey is GHHYPHLMPOXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O8/c1-5-9-12-26-18(23)15-21(29-17(22)8-4,20(25)28-14-11-7-3)16-19(24)27-13-10-6-2/h5-16H2,1-4H3.
What are the key properties of tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.49, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-propanoyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 14718315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).