4-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C6H8O2 — CID 12503948

IUPAC4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1OC(=O)C2CC12
InChIInChI=1S/C6H8O2/c1-3-4-2-5(4)6(7)8-3/h3-5H,2H2,1H3
InChIKeyJPLDUTPACLYNLH-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.57
Rot. Bonds

About 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one

4-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 12503948) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID12503948
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1OC(=O)C2CC12
InChIInChI=1S/C6H8O2/c1-3-4-2-5(4)6(7)8-3/h3-5H,2H2,1H3
InChIKeyJPLDUTPACLYNLH-UHFFFAOYSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 12503948) is 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one is CC1OC(=O)C2CC12.
What is the InChIKey of 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is JPLDUTPACLYNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-4-2-5(4)6(7)8-3/h3-5H,2H2,1H3.
What are the key properties of 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
4-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 112.13 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 12503948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).