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

C21H35NO7 — CID 174577355

IUPACazete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC1=CN=C1.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7.C3H3N/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;1-2-4-3-1/h22H,4-14H2,1-3H3;1-3H
InChIKeyFLLNYHJXLHIZCY-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.11
Rot. Bonds14

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

azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 174577355) has the molecular formula C21H35NO7 and a molecular weight of 413.51 g/mol. Its IUPAC name is azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nameazete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID174577355
Molecular FormulaC21H35NO7
Molecular Weight413.51 g/mol
Exact Mass413.24
IUPAC Nameazete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC1=CN=C1.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7.C3H3N/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;1-2-4-3-1/h22H,4-14H2,1-3H3;1-3H
InChIKeyFLLNYHJXLHIZCY-UHFFFAOYSA-N
XLogP3.11
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
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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Related Compounds

tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
CID 160586008
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 155602600
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
CID 87505764
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506

Frequently Asked Questions

What is the IUPAC name of azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 174577355) is azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate is C1=CN=C1.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is FLLNYHJXLHIZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7.C3H3N/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;1-2-4-3-1/h22H,4-14H2,1-3H3;1-3H.
What are the key properties of azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 413.51 g/mol, XLogP of 3.11, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 174577355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).