tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate

C15H24O8 — CID 76973343

IUPACtetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
SMILESCCO[13C](=O)[13CH](C[13CH]([13C](=O)OCC)[13C](=O)OCC)[13C](=O)OCC
InChIInChI=1S/C15H24O8/c1-5-20-12(16)10(13(17)21-6-2)9-11(14(18)22-7-3)15(19)23-8-4/h10-11H,5-9H2,1-4H3/i10+1,11+1,12+1,13+1,14+1,15+1
InChIKeyKSXISDYTRDNZLB-RWFIAFQRSA-N
MW338.30 g/mol
LogP0.86
Rot. Bonds10

About tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate

tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate (PubChem CID 76973343) has the molecular formula C15H24O8 and a molecular weight of 338.30 g/mol. Its IUPAC name is tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
PubChem CID76973343
Molecular FormulaC15H24O8
Molecular Weight338.30 g/mol
Exact Mass338.17
IUPAC Nametetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
SMILESCCO[13C](=O)[13CH](C[13CH]([13C](=O)OCC)[13C](=O)OCC)[13C](=O)OCC
InChIInChI=1S/C15H24O8/c1-5-20-12(16)10(13(17)21-6-2)9-11(14(18)22-7-3)15(19)23-8-4/h10-11H,5-9H2,1-4H3/i10+1,11+1,12+1,13+1,14+1,15+1
InChIKeyKSXISDYTRDNZLB-RWFIAFQRSA-N
XLogP0.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

diethyl 2-(iodomethyl)propanedioate
CID 71339629
diethyl 2-(2-ethyl-3-methylbutyl)propanedioate
CID 174913779
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate
CID 156716177
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
diethyl 2-(2-hydroxy-3-propan-2-yloxypropyl)propanedioate
CID 112696152
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198
diethyl 2-carbamoylbutanedioate
CID 88798137
3-ethoxy-2-(fluoromethyl)-3-oxopropanoate
CID 71332400

Frequently Asked Questions

What is the IUPAC name of tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate?
The IUPAC name of tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate (CID 76973343) is tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate is CCO[13C](=O)[13CH](C[13CH]([13C](=O)OCC)[13C](=O)OCC)[13C](=O)OCC.
What is the InChIKey of tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate?
The InChIKey is KSXISDYTRDNZLB-RWFIAFQRSA-N. The full InChI is InChI=1S/C15H24O8/c1-5-20-12(16)10(13(17)21-6-2)9-11(14(18)22-7-3)15(19)23-8-4/h10-11H,5-9H2,1-4H3/i10+1,11+1,12+1,13+1,14+1,15+1.
What are the key properties of tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate?
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate has a molecular weight of 338.30 g/mol, XLogP of 0.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 76973343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).