triethyl 4-oxocyclopentane-1,1,3-tricarboxylate

C14H20O7 — CID 10913611

IUPACtriethyl 4-oxocyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)(C(=O)OCC)CC1=O
InChIInChI=1S/C14H20O7/c1-4-19-11(16)9-7-14(8-10(9)15,12(17)20-5-2)13(18)21-6-3/h9H,4-8H2,1-3H3
InChIKeyLGCKFHAXXAZHPZ-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.64
Rot. Bonds6

About triethyl 4-oxocyclopentane-1,1,3-tricarboxylate

triethyl 4-oxocyclopentane-1,1,3-tricarboxylate (PubChem CID 10913611) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is triethyl 4-oxocyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-oxocyclopentane-1,1,3-tricarboxylate
PubChem CID10913611
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Nametriethyl 4-oxocyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)(C(=O)OCC)CC1=O
InChIInChI=1S/C14H20O7/c1-4-19-11(16)9-7-14(8-10(9)15,12(17)20-5-2)13(18)21-6-3/h9H,4-8H2,1-3H3
InChIKeyLGCKFHAXXAZHPZ-UHFFFAOYSA-N
XLogP0.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of triethyl 4-oxocyclopentane-1,1,3-tricarboxylate?
The IUPAC name of triethyl 4-oxocyclopentane-1,1,3-tricarboxylate (CID 10913611) is triethyl 4-oxocyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for triethyl 4-oxocyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for triethyl 4-oxocyclopentane-1,1,3-tricarboxylate is CCOC(=O)C1CC(C(=O)OCC)(C(=O)OCC)CC1=O.
What is the InChIKey of triethyl 4-oxocyclopentane-1,1,3-tricarboxylate?
The InChIKey is LGCKFHAXXAZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-4-19-11(16)9-7-14(8-10(9)15,12(17)20-5-2)13(18)21-6-3/h9H,4-8H2,1-3H3.
What are the key properties of triethyl 4-oxocyclopentane-1,1,3-tricarboxylate?
triethyl 4-oxocyclopentane-1,1,3-tricarboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-oxocyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 10913611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).