1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid

C12H18O5 — CID 67211001

IUPAC1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid
SMILESCCOC(=O)C(CC)C1(C(=O)O)CCCC1=O
InChIInChI=1S/C12H18O5/c1-3-8(10(14)17-4-2)12(11(15)16)7-5-6-9(12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyDMXJABBXULXOEK-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.40
Rot. Bonds5

About 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid

1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid (PubChem CID 67211001) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid
PubChem CID67211001
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid
SMILESCCOC(=O)C(CC)C1(C(=O)O)CCCC1=O
InChIInChI=1S/C12H18O5/c1-3-8(10(14)17-4-2)12(11(15)16)7-5-6-9(12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyDMXJABBXULXOEK-UHFFFAOYSA-N
XLogP1.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid (CID 67211001) is 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid is CCOC(=O)C(CC)C1(C(=O)O)CCCC1=O.
What is the InChIKey of 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid?
The InChIKey is DMXJABBXULXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-8(10(14)17-4-2)12(11(15)16)7-5-6-9(12)13/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid?
1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 67211001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).