(1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C11H16O2 — CID 10352280

IUPAC(1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=C[C@]12CC[C@H]([C@@H](O)C1=O)C2(C)C
InChIInChI=1S/C11H16O2/c1-4-11-6-5-7(10(11,2)3)8(12)9(11)13/h4,7-8,12H,1,5-6H2,2-3H3/t7-,8-,11+/m1/s1
InChIKeyTZVTUUDJXMQREG-XLDPMVHQSA-N
MW180.25 g/mol
LogP1.54
Rot. Bonds1

About (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10352280) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10352280
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=C[C@]12CC[C@H]([C@@H](O)C1=O)C2(C)C
InChIInChI=1S/C11H16O2/c1-4-11-6-5-7(10(11,2)3)8(12)9(11)13/h4,7-8,12H,1,5-6H2,2-3H3/t7-,8-,11+/m1/s1
InChIKeyTZVTUUDJXMQREG-XLDPMVHQSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.54
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 (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 10352280) is (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C=C[C@]12CC[C@H]([C@@H](O)C1=O)C2(C)C.
What is the InChIKey of (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is TZVTUUDJXMQREG-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-11-6-5-7(10(11,2)3)8(12)9(11)13/h4,7-8,12H,1,5-6H2,2-3H3/t7-,8-,11+/m1/s1.
What are the key properties of (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-1-ethenyl-3-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10352280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).