triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate

C16H26O8 — CID 19424388

IUPACtriethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
SMILESCCCC(=O)C(C(=O)OCC)C(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O8/c1-5-9-11(17)13(14(19)23-7-3)16(21,15(20)24-8-4)10-12(18)22-6-2/h13,21H,5-10H2,1-4H3
InChIKeyCSWQJVYNNWXRMP-UHFFFAOYSA-N
MW346.38 g/mol
LogP0.78
Rot. Bonds11

About triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate

triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate (PubChem CID 19424388) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
PubChem CID19424388
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Nametriethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
SMILESCCCC(=O)C(C(=O)OCC)C(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O8/c1-5-9-11(17)13(14(19)23-7-3)16(21,15(20)24-8-4)10-12(18)22-6-2/h13,21H,5-10H2,1-4H3
InChIKeyCSWQJVYNNWXRMP-UHFFFAOYSA-N
XLogP0.78
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate (CID 19424388) is triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate is CCCC(=O)C(C(=O)OCC)C(O)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
The InChIKey is CSWQJVYNNWXRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-5-9-11(17)13(14(19)23-7-3)16(21,15(20)24-8-4)10-12(18)22-6-2/h13,21H,5-10H2,1-4H3.
What are the key properties of triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate has a molecular weight of 346.38 g/mol, XLogP of 0.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate is sourced from PubChem (CID 19424388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).