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

C20H24O7 — CID 132557279

IUPAC1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid
SMILESCCOC(=O)C(Cc1ccccc1)(OC(=O)C1(C(=O)O)CCCC1)C(C)=O
InChIInChI=1S/C20H24O7/c1-3-26-18(25)20(14(2)21,13-15-9-5-4-6-10-15)27-17(24)19(16(22)23)11-7-8-12-19/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,22,23)
InChIKeySDJRPXDOIUPLQG-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.31
Rot. Bonds8

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

1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid (PubChem CID 132557279) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid
PubChem CID132557279
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid
SMILESCCOC(=O)C(Cc1ccccc1)(OC(=O)C1(C(=O)O)CCCC1)C(C)=O
InChIInChI=1S/C20H24O7/c1-3-26-18(25)20(14(2)21,13-15-9-5-4-6-10-15)27-17(24)19(16(22)23)11-7-8-12-19/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,22,23)
InChIKeySDJRPXDOIUPLQG-UHFFFAOYSA-N
XLogP2.31
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.31
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
3-Ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
CID 13329815
Ethyl 2-benzyloxirane-2-carboxylate
CID 12932108
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
Ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate
CID 12932119
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
(2S)-2-(tert-butoxy)-3-phenylpropanoic acid
CID 150088190
Ethyl 2-[3-(4-tert-butylphenyl)propyl]oxirane-2-carboxylate
CID 12932113
Methyl 2-(10-phenyldecyl)oxirane-2-carboxylate
CID 13706906
Diethyl 2-benzyl-2-tert-butylperoxypropanedioate
CID 46894910

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid (CID 132557279) is 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid is CCOC(=O)C(Cc1ccccc1)(OC(=O)C1(C(=O)O)CCCC1)C(C)=O.
What is the InChIKey of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid?
The InChIKey is SDJRPXDOIUPLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-3-26-18(25)20(14(2)21,13-15-9-5-4-6-10-15)27-17(24)19(16(22)23)11-7-8-12-19/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,22,23).
What are the key properties of 1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid?
1-(2-benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopentane-1-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 2.31, 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)oxycarbonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 132557279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).