tributyl 2-hydroxynonane-1,2,3-tricarboxylate

C24H44O7 — CID 155672498

IUPACtributyl 2-hydroxynonane-1,2,3-tricarboxylate
SMILESCCCCCCC(C(=O)OCCCC)C(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C24H44O7/c1-5-9-13-14-15-20(22(26)30-17-11-7-3)24(28,23(27)31-18-12-8-4)19-21(25)29-16-10-6-2/h20,28H,5-19H2,1-4H3
InChIKeyFLFSEDGWEPQAAZ-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.72
Rot. Bonds19

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

tributyl 2-hydroxynonane-1,2,3-tricarboxylate (PubChem CID 155672498) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is tributyl 2-hydroxynonane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-hydroxynonane-1,2,3-tricarboxylate
PubChem CID155672498
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Nametributyl 2-hydroxynonane-1,2,3-tricarboxylate
SMILESCCCCCCC(C(=O)OCCCC)C(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C24H44O7/c1-5-9-13-14-15-20(22(26)30-17-11-7-3)24(28,23(27)31-18-12-8-4)19-21(25)29-16-10-6-2/h20,28H,5-19H2,1-4H3
InChIKeyFLFSEDGWEPQAAZ-UHFFFAOYSA-N
XLogP4.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.72
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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Related Compounds

3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 10128480
tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22287942
tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 10222764
tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate
CID 174781934
butyl 2-(trifluoromethyl)octanoate
CID 87943129
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
CID 87917391

Frequently Asked Questions

What is the IUPAC name of tributyl 2-hydroxynonane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-hydroxynonane-1,2,3-tricarboxylate (CID 155672498) is tributyl 2-hydroxynonane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-hydroxynonane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-hydroxynonane-1,2,3-tricarboxylate is CCCCCCC(C(=O)OCCCC)C(O)(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl 2-hydroxynonane-1,2,3-tricarboxylate?
The InChIKey is FLFSEDGWEPQAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-5-9-13-14-15-20(22(26)30-17-11-7-3)24(28,23(27)31-18-12-8-4)19-21(25)29-16-10-6-2/h20,28H,5-19H2,1-4H3.
What are the key properties of tributyl 2-hydroxynonane-1,2,3-tricarboxylate?
tributyl 2-hydroxynonane-1,2,3-tricarboxylate has a molecular weight of 444.61 g/mol, XLogP of 4.72, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-hydroxynonane-1,2,3-tricarboxylate is sourced from PubChem (CID 155672498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).