1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C8H10O2 — CID 13182314

IUPAC1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C8H10O2/c1-8-3-2-7(10-8)4-6(9)5-8/h2-3,7H,4-5H2,1H3
InChIKeyDAJAZTKOJHJNCO-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.06
Rot. Bonds

About 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 13182314) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID13182314
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C8H10O2/c1-8-3-2-7(10-8)4-6(9)5-8/h2-3,7H,4-5H2,1H3
InChIKeyDAJAZTKOJHJNCO-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

8-Oxabicyclo[3.2.1]oct-6-en-3-one
CID 557672
8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 642893
(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 5325223
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
1,5-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13534070
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 13182314) is 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC12C=CC(CC(=O)C1)O2.
What is the InChIKey of 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is DAJAZTKOJHJNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8-3-2-7(10-8)4-6(9)5-8/h2-3,7H,4-5H2,1H3.
What are the key properties of 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1-methyl-8-oxabicyclo[3.2.1]oct-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 1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 13182314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).