5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C10H16O2 — CID 126548247

IUPAC5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCC12COC(=O)C1(C)C2
InChIInChI=1S/C10H16O2/c1-3-4-5-10-6-9(10,2)8(11)12-7-10/h3-7H2,1-2H3
InChIKeyDFAVXSAGGQKSPQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds3

About 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one

5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 126548247) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID126548247
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCC12COC(=O)C1(C)C2
InChIInChI=1S/C10H16O2/c1-3-4-5-10-6-9(10,2)8(11)12-7-10/h3-7H2,1-2H3
InChIKeyDFAVXSAGGQKSPQ-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 126548247) is 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one is CCCCC12COC(=O)C1(C)C2.
What is the InChIKey of 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is DFAVXSAGGQKSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-10-6-9(10,2)8(11)12-7-10/h3-7H2,1-2H3.
What are the key properties of 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 126548247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).