triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate

C15H26O6 — CID 87520186

IUPACtriethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
SMILESCCC[C@H](CC(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O6/c1-5-9-11(10-12(16)19-6-2)13(14(17)20-7-3)15(18)21-8-4/h11,13H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyAAEQYXRKTJPMQB-LLVKDONJSA-N
MW302.37 g/mol
LogP2.10
Rot. Bonds10

About triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate

triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate (PubChem CID 87520186) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
PubChem CID87520186
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Nametriethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
SMILESCCC[C@H](CC(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O6/c1-5-9-11(10-12(16)19-6-2)13(14(17)20-7-3)15(18)21-8-4/h11,13H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyAAEQYXRKTJPMQB-LLVKDONJSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-3-propylhexanoate
CID 87356845
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
diethyl 2-(1-chlorobutyl)propanedioate
CID 174722210
ethene;ethyl 2-propylpentanoate
CID 160741230
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
(1-ethoxy-1-oxohexan-3-yl)phosphonic acid
CID 57060327
diethyl (2S)-2-bromobutanedioate
CID 10422366
diethyl (2S)-2-chlorobutanedioate
CID 45116938
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
diethyl 3-(1-oxobutan-2-yl)pentanedioate
CID 11172937

Frequently Asked Questions

What is the IUPAC name of triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate?
The IUPAC name of triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate (CID 87520186) is triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate.
What is the SMILES notation for triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate?
The canonical SMILES for triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate is CCC[C@H](CC(=O)OCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate?
The InChIKey is AAEQYXRKTJPMQB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H26O6/c1-5-9-11(10-12(16)19-6-2)13(14(17)20-7-3)15(18)21-8-4/h11,13H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate?
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 87520186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).