(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one

C12H16O2 — CID 102164387

IUPAC(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCC(C)C(=O)C1=C[C@H]2CC[C@@H]1CC2=O
InChIInChI=1S/C12H16O2/c1-7(2)12(14)10-5-9-4-3-8(10)6-11(9)13/h5,7-9H,3-4,6H2,1-2H3/t8-,9-/m1/s1
InChIKeySDQOIFGGTJPUNR-RKDXNWHRSA-N
MW192.26 g/mol
LogP2.14
Rot. Bonds2

About (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one

(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 102164387) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one
PubChem CID102164387
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCC(C)C(=O)C1=C[C@H]2CC[C@@H]1CC2=O
InChIInChI=1S/C12H16O2/c1-7(2)12(14)10-5-9-4-3-8(10)6-11(9)13/h5,7-9H,3-4,6H2,1-2H3/t8-,9-/m1/s1
InChIKeySDQOIFGGTJPUNR-RKDXNWHRSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one (CID 102164387) is (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one is CC(C)C(=O)C1=C[C@H]2CC[C@@H]1CC2=O.
What is the InChIKey of (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is SDQOIFGGTJPUNR-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16O2/c1-7(2)12(14)10-5-9-4-3-8(10)6-11(9)13/h5,7-9H,3-4,6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one?
(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 102164387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).