2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid

C12H16O6 — CID 89333885

IUPAC2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid
SMILESO=CC(=O)C(=O)OCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H16O6/c13-6-10(14)12(17)18-7-9-3-1-8(2-4-9)5-11(15)16/h6,8-9H,1-5,7H2,(H,15,16)
InChIKeyNRIWXXHKTGZZMX-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.58
Rot. Bonds6

About 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid

2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid (PubChem CID 89333885) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid
PubChem CID89333885
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid
SMILESO=CC(=O)C(=O)OCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H16O6/c13-6-10(14)12(17)18-7-9-3-1-8(2-4-9)5-11(15)16/h6,8-9H,1-5,7H2,(H,15,16)
InChIKeyNRIWXXHKTGZZMX-UHFFFAOYSA-N
XLogP0.58
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid (CID 89333885) is 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid is O=CC(=O)C(=O)OCC1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid?
The InChIKey is NRIWXXHKTGZZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c13-6-10(14)12(17)18-7-9-3-1-8(2-4-9)5-11(15)16/h6,8-9H,1-5,7H2,(H,15,16).
What are the key properties of 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid?
2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid has a molecular weight of 256.25 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dioxopropanoyloxymethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 89333885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).