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

C13H20O3 — CID 10466199

IUPAC(1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=C[C@]12CC[C@H]([C@@H](OCOC)C1=O)C2(C)C
InChIInChI=1S/C13H20O3/c1-5-13-7-6-9(12(13,2)3)10(11(13)14)16-8-15-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m1/s1
InChIKeyOZUANHDRHUNQMR-BREBYQMCSA-N
MW224.30 g/mol
LogP2.17
Rot. Bonds4

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

(1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10466199) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10466199
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=C[C@]12CC[C@H]([C@@H](OCOC)C1=O)C2(C)C
InChIInChI=1S/C13H20O3/c1-5-13-7-6-9(12(13,2)3)10(11(13)14)16-8-15-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m1/s1
InChIKeyOZUANHDRHUNQMR-BREBYQMCSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 10466199) is (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C=C[C@]12CC[C@H]([C@@H](OCOC)C1=O)C2(C)C.
What is the InChIKey of (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OZUANHDRHUNQMR-BREBYQMCSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-13-7-6-9(12(13,2)3)10(11(13)14)16-8-15-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m1/s1.
What are the key properties of (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-1-ethenyl-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10466199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).