1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

C9H12O2 — CID 150139330

IUPAC1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCC12C=CC(C)(O1)C(=O)CC2
InChIInChI=1S/C9H12O2/c1-8-4-3-7(10)9(2,11-8)6-5-8/h5-6H,3-4H2,1-2H3
InChIKeyFCXWWMYMDBTCNA-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.45
Rot. Bonds

About 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 150139330) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID150139330
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCC12C=CC(C)(O1)C(=O)CC2
InChIInChI=1S/C9H12O2/c1-8-4-3-7(10)9(2,11-8)6-5-8/h5-6H,3-4H2,1-2H3
InChIKeyFCXWWMYMDBTCNA-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 150139330) is 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is CC12C=CC(C)(O1)C(=O)CC2.
What is the InChIKey of 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is FCXWWMYMDBTCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-8-4-3-7(10)9(2,11-8)6-5-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 150139330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).