8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one

C9H14O2 — CID 522428

IUPAC8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
SMILESCC1(C)C(=O)C2CCCOC21
InChIInChI=1S/C9H14O2/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6,8H,3-5H2,1-2H3
InChIKeyKLTAJTHKXFNMDQ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds

About 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one

8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one (PubChem CID 522428) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
PubChem CID522428
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
SMILESCC1(C)C(=O)C2CCCOC21
InChIInChI=1S/C9H14O2/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6,8H,3-5H2,1-2H3
InChIKeyKLTAJTHKXFNMDQ-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
The IUPAC name of 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one (CID 522428) is 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one.
What is the SMILES notation for 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
The canonical SMILES for 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one is CC1(C)C(=O)C2CCCOC21.
What is the InChIKey of 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
The InChIKey is KLTAJTHKXFNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6,8H,3-5H2,1-2H3.
What are the key properties of 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one?
8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 522428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).