(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one

C12H18O — CID 101352434

IUPAC(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1=C(C)[C@H]2CC[C@](C)(C2)C1=O
InChIInChI=1S/C12H18O/c1-4-10-8(2)9-5-6-12(3,7-9)11(10)13/h9H,4-7H2,1-3H3/t9-,12+/m0/s1
InChIKeyIHJIJDIHZUXOAD-JOYOIKCWSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds1

About (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 101352434) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID101352434
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1=C(C)[C@H]2CC[C@](C)(C2)C1=O
InChIInChI=1S/C12H18O/c1-4-10-8(2)9-5-6-12(3,7-9)11(10)13/h9H,4-7H2,1-3H3/t9-,12+/m0/s1
InChIKeyIHJIJDIHZUXOAD-JOYOIKCWSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one (CID 101352434) is (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one is CCC1=C(C)[C@H]2CC[C@](C)(C2)C1=O.
What is the InChIKey of (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is IHJIJDIHZUXOAD-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O/c1-4-10-8(2)9-5-6-12(3,7-9)11(10)13/h9H,4-7H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 101352434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).