2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid

C11H12O6 — CID 70508828

IUPAC2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CCOC(=O)C1CC(=O)C(C(=O)O)CC1=O
InChIInChI=1S/C11H12O6/c1-2-3-17-11(16)7-5-8(12)6(10(14)15)4-9(7)13/h2,6-7H,1,3-5H2,(H,14,15)
InChIKeyPDNIFRYHWYUMJC-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.04
Rot. Bonds4

About 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid

2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 70508828) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID70508828
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CCOC(=O)C1CC(=O)C(C(=O)O)CC1=O
InChIInChI=1S/C11H12O6/c1-2-3-17-11(16)7-5-8(12)6(10(14)15)4-9(7)13/h2,6-7H,1,3-5H2,(H,14,15)
InChIKeyPDNIFRYHWYUMJC-UHFFFAOYSA-N
XLogP-0.04
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid (CID 70508828) is 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid is C=CCOC(=O)C1CC(=O)C(C(=O)O)CC1=O.
What is the InChIKey of 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is PDNIFRYHWYUMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-2-3-17-11(16)7-5-8(12)6(10(14)15)4-9(7)13/h2,6-7H,1,3-5H2,(H,14,15).
What are the key properties of 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid?
2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 240.21 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70508828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).