tributyl 2-hydroxypropane-1,2,3-tricarboxylate

C18H32O7 — CID 6507

IUPACtributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
InChIKeyZFOZVQLOBQUTQQ-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.53
Rot. Bonds14

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

tributyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 6507) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is tributyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID6507
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Nametributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
InChIKeyZFOZVQLOBQUTQQ-UHFFFAOYSA-N
XLogP2.53
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 6507) is tributyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ZFOZVQLOBQUTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3.
What are the key properties of tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
tributyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 6507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).