tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate

C31H58O13 — CID 142701626

IUPACtris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
SMILESCCCCOCCOCCOC(=O)CC(CC(=O)OCCOCCOCCCC)(OC)C(=O)OCCOCCOCCCC
InChIInChI=1S/C31H58O13/c1-5-8-11-36-14-17-39-20-23-42-28(32)26-31(35-4,30(34)44-25-22-41-19-16-38-13-10-7-3)27-29(33)43-24-21-40-18-15-37-12-9-6-2/h5-27H2,1-4H3
InChIKeyLQVGSVUCXOLSJO-UHFFFAOYSA-N
MW638.79 g/mol
LogP3.28
Rot. Bonds33

About tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate

tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate (PubChem CID 142701626) has the molecular formula C31H58O13 and a molecular weight of 638.79 g/mol. Its IUPAC name is tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
PubChem CID142701626
Molecular FormulaC31H58O13
Molecular Weight638.79 g/mol
Exact Mass638.39
IUPAC Nametris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
SMILESCCCCOCCOCCOC(=O)CC(CC(=O)OCCOCCOCCCC)(OC)C(=O)OCCOCCOCCCC
InChIInChI=1S/C31H58O13/c1-5-8-11-36-14-17-39-20-23-42-28(32)26-31(35-4,30(34)44-25-22-41-19-16-38-13-10-7-3)27-29(33)43-24-21-40-18-15-37-12-9-6-2/h5-27H2,1-4H3
InChIKeyLQVGSVUCXOLSJO-UHFFFAOYSA-N
XLogP3.28
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
2-(2-butoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 526892
1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
CID 150228781
2-butoxyethyl 2-aminoacetate
CID 61304060
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate
CID 175190546
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781

Frequently Asked Questions

What is the IUPAC name of tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate (CID 142701626) is tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate is CCCCOCCOCCOC(=O)CC(CC(=O)OCCOCCOCCCC)(OC)C(=O)OCCOCCOCCCC.
What is the InChIKey of tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate?
The InChIKey is LQVGSVUCXOLSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O13/c1-5-8-11-36-14-17-39-20-23-42-28(32)26-31(35-4,30(34)44-25-22-41-19-16-38-13-10-7-3)27-29(33)43-24-21-40-18-15-37-12-9-6-2/h5-27H2,1-4H3.
What are the key properties of tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate?
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate has a molecular weight of 638.79 g/mol, XLogP of 3.28, 33 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 142701626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).