tetraethyl pentane-1,2,4,5-tetracarboxylate

C17H28O8 — CID 12576810

IUPACtetraethyl pentane-1,2,4,5-tetracarboxylate
SMILESCCOC(=O)CC(CC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O8/c1-5-22-14(18)10-12(16(20)24-7-3)9-13(17(21)25-8-4)11-15(19)23-6-2/h12-13H,5-11H2,1-4H3
InChIKeyBIQHUVUXXVKYRM-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.64
Rot. Bonds12

About tetraethyl pentane-1,2,4,5-tetracarboxylate

tetraethyl pentane-1,2,4,5-tetracarboxylate (PubChem CID 12576810) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is tetraethyl pentane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl pentane-1,2,4,5-tetracarboxylate
PubChem CID12576810
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Nametetraethyl pentane-1,2,4,5-tetracarboxylate
SMILESCCOC(=O)CC(CC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O8/c1-5-22-14(18)10-12(16(20)24-7-3)9-13(17(21)25-8-4)11-15(19)23-6-2/h12-13H,5-11H2,1-4H3
InChIKeyBIQHUVUXXVKYRM-UHFFFAOYSA-N
XLogP1.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
diethyl 3-butanoylpentanedioate
CID 176850619
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606
diethyl 2-octylbutanedioate
CID 15054026
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
diethyl 3-oxaldehydoylpentanedioate
CID 12902392
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
diethyl (2S)-2-benzylbutanedioate
CID 24748926
diethyl (2S)-2-chlorobutanedioate
CID 45116938
diethyl (2S)-2-bromobutanedioate
CID 10422366
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628

Frequently Asked Questions

What is the IUPAC name of tetraethyl pentane-1,2,4,5-tetracarboxylate?
The IUPAC name of tetraethyl pentane-1,2,4,5-tetracarboxylate (CID 12576810) is tetraethyl pentane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetraethyl pentane-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetraethyl pentane-1,2,4,5-tetracarboxylate is CCOC(=O)CC(CC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl pentane-1,2,4,5-tetracarboxylate?
The InChIKey is BIQHUVUXXVKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-5-22-14(18)10-12(16(20)24-7-3)9-13(17(21)25-8-4)11-15(19)23-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of tetraethyl pentane-1,2,4,5-tetracarboxylate?
tetraethyl pentane-1,2,4,5-tetracarboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl pentane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 12576810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).