triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate

C20H26O7 — CID 50916041

IUPACtriethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
SMILESCCOC(=O)CC(=O)CC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-25-17(22)12-16(21)14-20(18(23)26-5-2,19(24)27-6-3)13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyJJXYIQUBGICHPA-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.25
Rot. Bonds11

About triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate

triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate (PubChem CID 50916041) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
PubChem CID50916041
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Nametriethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
SMILESCCOC(=O)CC(=O)CC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O7/c1-4-25-17(22)12-16(21)14-20(18(23)26-5-2,19(24)27-6-3)13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyJJXYIQUBGICHPA-UHFFFAOYSA-N
XLogP2.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.25
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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Related Compounds

2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
ethyl (2R)-2-[(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-3-phenylpropanoate
CID 102009919
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431

Frequently Asked Questions

What is the IUPAC name of triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate?
The IUPAC name of triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate (CID 50916041) is triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate.
What is the SMILES notation for triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate?
The canonical SMILES for triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate is CCOC(=O)CC(=O)CC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate?
The InChIKey is JJXYIQUBGICHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-4-25-17(22)12-16(21)14-20(18(23)26-5-2,19(24)27-6-3)13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3.
What are the key properties of triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate?
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate has a molecular weight of 378.42 g/mol, XLogP of 2.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate is sourced from PubChem (CID 50916041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).