1-propan-2-ylbicyclo[4.2.0]octan-7-one

C11H18O — CID 12789069

IUPAC1-propan-2-ylbicyclo[4.2.0]octan-7-one
SMILESCC(C)C12CCCCC1C(=O)C2
InChIInChI=1S/C11H18O/c1-8(2)11-6-4-3-5-9(11)10(12)7-11/h8-9H,3-7H2,1-2H3
InChIKeyLCERPUNHASHUHG-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds1

About 1-propan-2-ylbicyclo[4.2.0]octan-7-one

1-propan-2-ylbicyclo[4.2.0]octan-7-one (PubChem CID 12789069) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-propan-2-ylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name1-propan-2-ylbicyclo[4.2.0]octan-7-one
PubChem CID12789069
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-propan-2-ylbicyclo[4.2.0]octan-7-one
SMILESCC(C)C12CCCCC1C(=O)C2
InChIInChI=1S/C11H18O/c1-8(2)11-6-4-3-5-9(11)10(12)7-11/h8-9H,3-7H2,1-2H3
InChIKeyLCERPUNHASHUHG-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Nopinone
CID 32735
4-tert-Pentylcyclohexanone
CID 27941
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
(1R,5S)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one
CID 10313167
4-(2,6,6-Trimethylcyclohexyl)butan-2-one
CID 110787
Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-
CID 114442
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 10329459

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbicyclo[4.2.0]octan-7-one?
The IUPAC name of 1-propan-2-ylbicyclo[4.2.0]octan-7-one (CID 12789069) is 1-propan-2-ylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for 1-propan-2-ylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for 1-propan-2-ylbicyclo[4.2.0]octan-7-one is CC(C)C12CCCCC1C(=O)C2.
What is the InChIKey of 1-propan-2-ylbicyclo[4.2.0]octan-7-one?
The InChIKey is LCERPUNHASHUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8(2)11-6-4-3-5-9(11)10(12)7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-propan-2-ylbicyclo[4.2.0]octan-7-one?
1-propan-2-ylbicyclo[4.2.0]octan-7-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 12789069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).