(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one

C11H18O — CID 165351609

IUPAC(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@@H]2C[C@@H]21
InChIInChI=1S/C11H18O/c1-11(2,3)9-4-5-10(12)8-6-7(8)9/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyAPMYYMCAISJEDV-YIZRAAEISA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds

About (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one

(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one (PubChem CID 165351609) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one
PubChem CID165351609
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@@H]2C[C@@H]21
InChIInChI=1S/C11H18O/c1-11(2,3)9-4-5-10(12)8-6-7(8)9/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyAPMYYMCAISJEDV-YIZRAAEISA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one (CID 165351609) is (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one is CC(C)(C)[C@H]1CCC(=O)[C@@H]2C[C@@H]21.
What is the InChIKey of (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one?
The InChIKey is APMYYMCAISJEDV-YIZRAAEISA-N. The full InChI is InChI=1S/C11H18O/c1-11(2,3)9-4-5-10(12)8-6-7(8)9/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one?
(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 165351609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).