2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione

C13H18O4 — CID 117060837

IUPAC2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione
SMILESCC1(CCC2CCOC2=O)C(=O)CCCC1=O
InChIInChI=1S/C13H18O4/c1-13(10(14)3-2-4-11(13)15)7-5-9-6-8-17-12(9)16/h9H,2-8H2,1H3
InChIKeyLSLLNJDQANBXSH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.66
Rot. Bonds3

About 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione

2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione (PubChem CID 117060837) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione
PubChem CID117060837
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione
SMILESCC1(CCC2CCOC2=O)C(=O)CCCC1=O
InChIInChI=1S/C13H18O4/c1-13(10(14)3-2-4-11(13)15)7-5-9-6-8-17-12(9)16/h9H,2-8H2,1H3
InChIKeyLSLLNJDQANBXSH-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione (CID 117060837) is 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione is CC1(CCC2CCOC2=O)C(=O)CCCC1=O.
What is the InChIKey of 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione?
The InChIKey is LSLLNJDQANBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(10(14)3-2-4-11(13)15)7-5-9-6-8-17-12(9)16/h9H,2-8H2,1H3.
What are the key properties of 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione?
2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione has a molecular weight of 238.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-oxooxolan-3-yl)ethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 117060837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).