(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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Related Compounds

(1R,5R,6R)-6-methylbicyclo[3.2.0]heptan-2-one
CID 129403940
2-tert-butylbicyclo[4.2.0]octan-7-one
CID 121009400
(1R,8R)-7-hydroxybicyclo[6.1.0]nonan-2-one
CID 102217241
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
(1S,5S)-6-propan-2-yloxybicyclo[3.2.0]heptan-2-one
CID 130754327
trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one
CID 131845461
2-(2-hydroxycycloheptyl)-4-methylcyclohexan-1-one
CID 79417938
(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one
CID 102285247
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037

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).