2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid

C10H12O5 — CID 140968910

IUPAC2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid
SMILESCCC(=O)C1CCC(C(=O)O)C(=O)C1=O
InChIInChI=1S/C10H12O5/c1-2-7(11)5-3-4-6(10(14)15)9(13)8(5)12/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyKSQQFRNMUXAUKP-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.21
Rot. Bonds3

About 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid

2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid (PubChem CID 140968910) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid
PubChem CID140968910
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid
SMILESCCC(=O)C1CCC(C(=O)O)C(=O)C1=O
InChIInChI=1S/C10H12O5/c1-2-7(11)5-3-4-6(10(14)15)9(13)8(5)12/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyKSQQFRNMUXAUKP-UHFFFAOYSA-N
XLogP0.21
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid (CID 140968910) is 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid is CCC(=O)C1CCC(C(=O)O)C(=O)C1=O.
What is the InChIKey of 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid?
The InChIKey is KSQQFRNMUXAUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-7(11)5-3-4-6(10(14)15)9(13)8(5)12/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid?
2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-4-propanoylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 140968910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).