4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one

C13H22O3 — CID 116521902

IUPAC4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one
SMILESCC1(C)CCC(COC2CCC(=O)CC2)O1
InChIInChI=1S/C13H22O3/c1-13(2)8-7-12(16-13)9-15-11-5-3-10(14)4-6-11/h11-12H,3-9H2,1-2H3
InChIKeyGTDHIIPQPUBPDK-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.47
Rot. Bonds3

About 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one

4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one (PubChem CID 116521902) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one
PubChem CID116521902
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one
SMILESCC1(C)CCC(COC2CCC(=O)CC2)O1
InChIInChI=1S/C13H22O3/c1-13(2)8-7-12(16-13)9-15-11-5-3-10(14)4-6-11/h11-12H,3-9H2,1-2H3
InChIKeyGTDHIIPQPUBPDK-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one?
The IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one (CID 116521902) is 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one.
What is the SMILES notation for 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one?
The canonical SMILES for 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one is CC1(C)CCC(COC2CCC(=O)CC2)O1.
What is the InChIKey of 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one?
The InChIKey is GTDHIIPQPUBPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(2)8-7-12(16-13)9-15-11-5-3-10(14)4-6-11/h11-12H,3-9H2,1-2H3.
What are the key properties of 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one?
4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one is sourced from PubChem (CID 116521902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).