cyclohexanone;oxan-3-one

C11H18O3 — CID 158530231

IUPACcyclohexanone;oxan-3-one
SMILESO=C1CCCCC1.O=C1CCCOC1
InChIInChI=1S/C6H10O.C5H8O2/c7-6-4-2-1-3-5-6;6-5-2-1-3-7-4-5/h1-5H2;1-4H2
InChIKeyHNGVNRYCNSWCNG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.89
Rot. Bonds

About cyclohexanone;oxan-3-one

cyclohexanone;oxan-3-one (PubChem CID 158530231) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is cyclohexanone;oxan-3-one.

Molecular Properties

Compound Namecyclohexanone;oxan-3-one
PubChem CID158530231
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namecyclohexanone;oxan-3-one
SMILESO=C1CCCCC1.O=C1CCCOC1
InChIInChI=1S/C6H10O.C5H8O2/c7-6-4-2-1-3-5-6;6-5-2-1-3-7-4-5/h1-5H2;1-4H2
InChIKeyHNGVNRYCNSWCNG-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;oxan-3-one?
The IUPAC name of cyclohexanone;oxan-3-one (CID 158530231) is cyclohexanone;oxan-3-one.
What is the SMILES notation for cyclohexanone;oxan-3-one?
The canonical SMILES for cyclohexanone;oxan-3-one is O=C1CCCCC1.O=C1CCCOC1.
What is the InChIKey of cyclohexanone;oxan-3-one?
The InChIKey is HNGVNRYCNSWCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C5H8O2/c7-6-4-2-1-3-5-6;6-5-2-1-3-7-4-5/h1-5H2;1-4H2.
What are the key properties of cyclohexanone;oxan-3-one?
cyclohexanone;oxan-3-one has a molecular weight of 198.26 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;oxan-3-one is sourced from PubChem (CID 158530231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).