(1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one

C11H18O — CID 98169110

IUPAC(1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one
SMILESCCC1(CC)[C@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C11H18O/c1-3-11(4-2)8-5-6-9(11)10(12)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDURCSDMVEWECQG-IUCAKERBSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds2

About (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one

(1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98169110) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one
PubChem CID98169110
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one
SMILESCCC1(CC)[C@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C11H18O/c1-3-11(4-2)8-5-6-9(11)10(12)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDURCSDMVEWECQG-IUCAKERBSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one (CID 98169110) is (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one is CCC1(CC)[C@H]2CC[C@H]1C(=O)C2.
What is the InChIKey of (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DURCSDMVEWECQG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O/c1-3-11(4-2)8-5-6-9(11)10(12)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7,7-diethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98169110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).