1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C13H20O2 — CID 11847242

IUPAC1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESC=C[C@]12CC[C@H](C[C@]1(O)C(C)=O)C2(C)C
InChIInChI=1S/C13H20O2/c1-5-12-7-6-10(11(12,3)4)8-13(12,15)9(2)14/h5,10,15H,1,6-8H2,2-4H3/t10-,12-,13+/m1/s1
InChIKeyQFBJSOZEHOKRHE-RTXFEEFZSA-N
MW208.30 g/mol
LogP2.32
Rot. Bonds2

About 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 11847242) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID11847242
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESC=C[C@]12CC[C@H](C[C@]1(O)C(C)=O)C2(C)C
InChIInChI=1S/C13H20O2/c1-5-12-7-6-10(11(12,3)4)8-13(12,15)9(2)14/h5,10,15H,1,6-8H2,2-4H3/t10-,12-,13+/m1/s1
InChIKeyQFBJSOZEHOKRHE-RTXFEEFZSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 11847242) is 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is C=C[C@]12CC[C@H](C[C@]1(O)C(C)=O)C2(C)C.
What is the InChIKey of 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is QFBJSOZEHOKRHE-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-12-7-6-10(11(12,3)4)8-13(12,15)9(2)14/h5,10,15H,1,6-8H2,2-4H3/t10-,12-,13+/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 208.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-1-ethenyl-2-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 11847242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).