2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid

C19H20O4 — CID 14551025

IUPAC2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H20O4/c1-2-23-18(22)19(17(20)21,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,20,21)
InChIKeyGDDXORISHYWSBD-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.11
Rot. Bonds7

About 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid

2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid (PubChem CID 14551025) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
PubChem CID14551025
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H20O4/c1-2-23-18(22)19(17(20)21,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,20,21)
InChIKeyGDDXORISHYWSBD-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
ethyl 2-amino-2-benzylbutanoate
CID 10857051
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968

Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid (CID 14551025) is 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid?
The InChIKey is GDDXORISHYWSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-23-18(22)19(17(20)21,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,20,21).
What are the key properties of 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid?
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 14551025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).