9-oxabicyclo[3.3.1]non-6-en-3-one

C8H10O2 — CID 557028

IUPAC9-oxabicyclo[3.3.1]non-6-en-3-one
SMILESO=C1CC2C=CCC(C1)O2
InChIInChI=1S/C8H10O2/c9-6-4-7-2-1-3-8(5-6)10-7/h1-2,7-8H,3-5H2
InChIKeyJCMDSAUKHKXQDD-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.06
Rot. Bonds

About 9-oxabicyclo[3.3.1]non-6-en-3-one

9-oxabicyclo[3.3.1]non-6-en-3-one (PubChem CID 557028) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 9-oxabicyclo[3.3.1]non-6-en-3-one.

Molecular Properties

Compound Name9-oxabicyclo[3.3.1]non-6-en-3-one
PubChem CID557028
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name9-oxabicyclo[3.3.1]non-6-en-3-one
SMILESO=C1CC2C=CCC(C1)O2
InChIInChI=1S/C8H10O2/c9-6-4-7-2-1-3-8(5-6)10-7/h1-2,7-8H,3-5H2
InChIKeyJCMDSAUKHKXQDD-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-Oxabicyclo(3.3.1)non-6-en-2-one
CID 557027
9-Oxabicyclo[6.1.0]non-6-en-2-one
CID 5370128
2-[(E)-dec-1-enyl]oxan-4-one
CID 11218643
Tetrahydropyranylbenzoquinone
CID 15462988
(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one
CID 101354235
(1R,5S)-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130898826
9-Oxabicyclo[4.2.1]non-7-en-3-one
CID 557329
9-Oxabicyclo(3.3.1)non-6-en-2-one, (1R)-
CID 130995371
2-[(E)-but-2-enyl]oxan-4-one
CID 23500568
2-But-2-enyloxan-4-one
CID 53699574
2-Prop-1-enyloxan-4-one
CID 140006540
(2S)-2-prop-1-enyloxan-4-one
CID 149501208

Frequently Asked Questions

What is the IUPAC name of 9-oxabicyclo[3.3.1]non-6-en-3-one?
The IUPAC name of 9-oxabicyclo[3.3.1]non-6-en-3-one (CID 557028) is 9-oxabicyclo[3.3.1]non-6-en-3-one.
What is the SMILES notation for 9-oxabicyclo[3.3.1]non-6-en-3-one?
The canonical SMILES for 9-oxabicyclo[3.3.1]non-6-en-3-one is O=C1CC2C=CCC(C1)O2.
What is the InChIKey of 9-oxabicyclo[3.3.1]non-6-en-3-one?
The InChIKey is JCMDSAUKHKXQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-6-4-7-2-1-3-8(5-6)10-7/h1-2,7-8H,3-5H2.
What are the key properties of 9-oxabicyclo[3.3.1]non-6-en-3-one?
9-oxabicyclo[3.3.1]non-6-en-3-one has a molecular weight of 138.17 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxabicyclo[3.3.1]non-6-en-3-one is sourced from PubChem (CID 557028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).