oxecan-3-one

C9H16O2 — CID 172740558

IUPACoxecan-3-one
SMILESO=C1CCCCCCCOC1
InChIInChI=1S/C9H16O2/c10-9-6-4-2-1-3-5-7-11-8-9/h1-8H2
InChIKeyJAQMVIFSNYVTLA-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.93
Rot. Bonds

About oxecan-3-one

oxecan-3-one (PubChem CID 172740558) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is oxecan-3-one.

Molecular Properties

Compound Nameoxecan-3-one
PubChem CID172740558
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameoxecan-3-one
SMILESO=C1CCCCCCCOC1
InChIInChI=1S/C9H16O2/c10-9-6-4-2-1-3-5-7-11-8-9/h1-8H2
InChIKeyJAQMVIFSNYVTLA-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

oxacycloundecan-3-one
CID 150542000
oxacyclohexadecane-3,11-dione
CID 175181969
cyclohexanone;oxan-3-one
CID 158530231
oxacyclohexadecan-8-one
CID 168890521
(7E)-1-oxacyclohexadec-7-en-3-one
CID 10705115
cyclononane;cyclononanone;methane;oxolane
CID 158546571
(1Z)-17-oxabicyclo[12.6.0]icos-1(14)-en-19-one
CID 102366173
cyclohexanone;1,3-dioxane
CID 158971255
cyclohexanone;1,4-dioxan-2-one
CID 159417034
(6Z)-6-methyl-1-oxacyclohexadec-6-en-3-one
CID 168932403
1,3-dioxacycloundecane-2,5-dione
CID 150660473
cyclotricosanone
CID 54375596

Frequently Asked Questions

What is the IUPAC name of oxecan-3-one?
The IUPAC name of oxecan-3-one (CID 172740558) is oxecan-3-one.
What is the SMILES notation for oxecan-3-one?
The canonical SMILES for oxecan-3-one is O=C1CCCCCCCOC1.
What is the InChIKey of oxecan-3-one?
The InChIKey is JAQMVIFSNYVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c10-9-6-4-2-1-3-5-7-11-8-9/h1-8H2.
What are the key properties of oxecan-3-one?
oxecan-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxecan-3-one is sourced from PubChem (CID 172740558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).