3-cyclohexyl-3-methyloxolane-2,4-dione

C11H16O3 — CID 14202224

IUPAC3-cyclohexyl-3-methyloxolane-2,4-dione
SMILESCC1(C2CCCCC2)C(=O)COC1=O
InChIInChI=1S/C11H16O3/c1-11(8-5-3-2-4-6-8)9(12)7-14-10(11)13/h8H,2-7H2,1H3
InChIKeyNWMIOEPGKHROPV-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds1

About 3-cyclohexyl-3-methyloxolane-2,4-dione

3-cyclohexyl-3-methyloxolane-2,4-dione (PubChem CID 14202224) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-cyclohexyl-3-methyloxolane-2,4-dione.

Molecular Properties

Compound Name3-cyclohexyl-3-methyloxolane-2,4-dione
PubChem CID14202224
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-cyclohexyl-3-methyloxolane-2,4-dione
SMILESCC1(C2CCCCC2)C(=O)COC1=O
InChIInChI=1S/C11H16O3/c1-11(8-5-3-2-4-6-8)9(12)7-14-10(11)13/h8H,2-7H2,1H3
InChIKeyNWMIOEPGKHROPV-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-cyclohexyl-3-methyloxolane-2,4-dione?
The IUPAC name of 3-cyclohexyl-3-methyloxolane-2,4-dione (CID 14202224) is 3-cyclohexyl-3-methyloxolane-2,4-dione.
What is the SMILES notation for 3-cyclohexyl-3-methyloxolane-2,4-dione?
The canonical SMILES for 3-cyclohexyl-3-methyloxolane-2,4-dione is CC1(C2CCCCC2)C(=O)COC1=O.
What is the InChIKey of 3-cyclohexyl-3-methyloxolane-2,4-dione?
The InChIKey is NWMIOEPGKHROPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(8-5-3-2-4-6-8)9(12)7-14-10(11)13/h8H,2-7H2,1H3.
What are the key properties of 3-cyclohexyl-3-methyloxolane-2,4-dione?
3-cyclohexyl-3-methyloxolane-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-methyloxolane-2,4-dione is sourced from PubChem (CID 14202224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).