trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate

C15H20O8 — CID 162787812

IUPACtrimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCCC1(CC)C(C(=O)OC)=C(C(=O)OC)OC(=O)C1C(=O)OC
InChIInChI=1S/C15H20O8/c1-6-15(7-2)8(11(16)20-3)10(14(19)22-5)23-13(18)9(15)12(17)21-4/h9H,6-7H2,1-5H3
InChIKeyOVVFYVGFDQEJHG-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.74
Rot. Bonds5

About trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate

trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (PubChem CID 162787812) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
PubChem CID162787812
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Nametrimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate
SMILESCCC1(CC)C(C(=O)OC)=C(C(=O)OC)OC(=O)C1C(=O)OC
InChIInChI=1S/C15H20O8/c1-6-15(7-2)8(11(16)20-3)10(14(19)22-5)23-13(18)9(15)12(17)21-4/h9H,6-7H2,1-5H3
InChIKeyOVVFYVGFDQEJHG-UHFFFAOYSA-N
XLogP0.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.74
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

Trimethyl 4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787727
Trimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787758
Trimethyl 4-ethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787759
Trimethyl 2-oxo-4-propyl-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787792
3-Ethyl 5,6-dimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787794
Trimethyl 4-ethyl-4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787795
3-Isopropyl 5,6-dimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787811
Triethyl 4-methyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787814

Frequently Asked Questions

What is the IUPAC name of trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The IUPAC name of trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate (CID 162787812) is trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate.
What is the SMILES notation for trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The canonical SMILES for trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is CCC1(CC)C(C(=O)OC)=C(C(=O)OC)OC(=O)C1C(=O)OC.
What is the InChIKey of trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
The InChIKey is OVVFYVGFDQEJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-6-15(7-2)8(11(16)20-3)10(14(19)22-5)23-13(18)9(15)12(17)21-4/h9H,6-7H2,1-5H3.
What are the key properties of trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate?
trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4,4-diethyl-2-oxo-3H-pyran-3,5,6-tricarboxylate is sourced from PubChem (CID 162787812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).