tributyl propane-1,2,3-tricarboxylate

C18H32O6 — CID 21269325

IUPACtributyl propane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h15H,4-14H2,1-3H3
InChIKeyHNICOURSUYWHPJ-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.41
Rot. Bonds14

About tributyl propane-1,2,3-tricarboxylate

tributyl propane-1,2,3-tricarboxylate (PubChem CID 21269325) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is tributyl propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl propane-1,2,3-tricarboxylate
PubChem CID21269325
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Nametributyl propane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h15H,4-14H2,1-3H3
InChIKeyHNICOURSUYWHPJ-UHFFFAOYSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 propane-1,2,3-tricarboxylate?
The IUPAC name of tributyl propane-1,2,3-tricarboxylate (CID 21269325) is tributyl propane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl propane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl propane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl propane-1,2,3-tricarboxylate?
The InChIKey is HNICOURSUYWHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h15H,4-14H2,1-3H3.
What are the key properties of tributyl propane-1,2,3-tricarboxylate?
tributyl propane-1,2,3-tricarboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl propane-1,2,3-tricarboxylate is sourced from PubChem (CID 21269325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).