1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C8H12O2 — CID 12957028

IUPAC1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC12CCCC(=O)C1(C)O2
InChIInChI=1S/C8H12O2/c1-7-5-3-4-6(9)8(7,2)10-7/h3-5H2,1-2H3
InChIKeyYOINCJZWDCOINW-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.29
Rot. Bonds

About 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 12957028) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID12957028
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC12CCCC(=O)C1(C)O2
InChIInChI=1S/C8H12O2/c1-7-5-3-4-6(9)8(7,2)10-7/h3-5H2,1-2H3
InChIKeyYOINCJZWDCOINW-UHFFFAOYSA-N
XLogP1.29
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 12957028) is 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is CC12CCCC(=O)C1(C)O2.
What is the InChIKey of 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is YOINCJZWDCOINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7-5-3-4-6(9)8(7,2)10-7/h3-5H2,1-2H3.
What are the key properties of 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 12957028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).