triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate

C20H26O8 — CID 141498937

IUPACtriethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(C(=O)OCC)C(C(=O)OCC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26O8/c1-5-26-15(21)12-20(25,19(24)28-7-3)16(18(23)27-6-2)17(22)14-10-8-13(4)9-11-14/h8-11,16,25H,5-7,12H2,1-4H3
InChIKeyYYJBVOJAJAEXDX-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.60
Rot. Bonds10

About triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate

triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate (PubChem CID 141498937) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate
PubChem CID141498937
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Nametriethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(C(=O)OCC)C(C(=O)OCC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26O8/c1-5-26-15(21)12-20(25,19(24)28-7-3)16(18(23)27-6-2)17(22)14-10-8-13(4)9-11-14/h8-11,16,25H,5-7,12H2,1-4H3
InChIKeyYYJBVOJAJAEXDX-UHFFFAOYSA-N
XLogP1.60
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.60
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-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate (CID 141498937) is triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate is CCOC(=O)CC(O)(C(=O)OCC)C(C(=O)OCC)C(=O)c1ccc(C)cc1.
What is the InChIKey of triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate?
The InChIKey is YYJBVOJAJAEXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-5-26-15(21)12-20(25,19(24)28-7-3)16(18(23)27-6-2)17(22)14-10-8-13(4)9-11-14/h8-11,16,25H,5-7,12H2,1-4H3.
What are the key properties of triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate?
triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate has a molecular weight of 394.42 g/mol, XLogP of 1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate is sourced from PubChem (CID 141498937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).