1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid

C18H20O7 — CID 164678480

IUPAC1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(Cc1ccccc1)(OC(=O)C1(C(=O)O)CC1)C(C)=O
InChIInChI=1S/C18H20O7/c1-3-24-16(23)18(12(2)19,11-13-7-5-4-6-8-13)25-15(22)17(9-10-17)14(20)21/h4-8H,3,9-11H2,1-2H3,(H,20,21)
InChIKeyVADFVEMTKGDZRH-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.53
Rot. Bonds8

About 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid

1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 164678480) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid
PubChem CID164678480
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(Cc1ccccc1)(OC(=O)C1(C(=O)O)CC1)C(C)=O
InChIInChI=1S/C18H20O7/c1-3-24-16(23)18(12(2)19,11-13-7-5-4-6-8-13)25-15(22)17(9-10-17)14(20)21/h4-8H,3,9-11H2,1-2H3,(H,20,21)
InChIKeyVADFVEMTKGDZRH-UHFFFAOYSA-N
XLogP1.53
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(5-phenylpentyl)oxirane-2-carboxylate
CID 54216
Sodium 2-(5-phenylpentyl)oxirane-2-carboxylate
CID 23676476
2-(1-Fluoro-5-phenylpentyl)-2-oxiranecarboxylic acid methyl ester
CID 14348905
3-Ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
CID 13329815
Ethyl 2-(2-phenylethyl)oxirane-2-carboxylate
CID 10857005
Ethyl 3-(2-phenylethyl)oxirane-2-carboxylate
CID 12714568
Ethyl 2-benzyloxirane-2-carboxylate
CID 12932108
2-(3-Phenylpropyl)oxirane-2-carboxylic acid ethyl ester
CID 12932109
Ethyl 2-[3-(4-methylphenyl)propyl]oxirane-2-carboxylate
CID 12932112
Ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate
CID 12932116
Ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate
CID 12932117
Ethyl 2-(7-phenylheptyl)oxirane-2-carboxylate
CID 12932118

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid (CID 164678480) is 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid is CCOC(=O)C(Cc1ccccc1)(OC(=O)C1(C(=O)O)CC1)C(C)=O.
What is the InChIKey of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is VADFVEMTKGDZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-3-24-16(23)18(12(2)19,11-13-7-5-4-6-8-13)25-15(22)17(9-10-17)14(20)21/h4-8H,3,9-11H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid?
1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 164678480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).