4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid

C13H16O5 — CID 57293842

IUPAC4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)C(C(=O)C2CC2)C(=O)C1
InChIInChI=1S/C13H16O5/c1-2-13(12(17)18)5-8(14)10(9(15)6-13)11(16)7-3-4-7/h7,10H,2-6H2,1H3,(H,17,18)
InChIKeyWURLEEPIAVBZOV-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.99
Rot. Bonds4

About 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid

4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid (PubChem CID 57293842) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid
PubChem CID57293842
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)C(C(=O)C2CC2)C(=O)C1
InChIInChI=1S/C13H16O5/c1-2-13(12(17)18)5-8(14)10(9(15)6-13)11(16)7-3-4-7/h7,10H,2-6H2,1H3,(H,17,18)
InChIKeyWURLEEPIAVBZOV-UHFFFAOYSA-N
XLogP0.99
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.99
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 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid (CID 57293842) is 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid is CCC1(C(=O)O)CC(=O)C(C(=O)C2CC2)C(=O)C1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
The InChIKey is WURLEEPIAVBZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-13(12(17)18)5-8(14)10(9(15)6-13)11(16)7-3-4-7/h7,10H,2-6H2,1H3,(H,17,18).
What are the key properties of 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid?
4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-1-ethyl-3,5-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 57293842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).