(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C12H18O2 — CID 95565461

IUPAC(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCO/C=C\[C@@]12CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)9-4-5-12(11,6-7-14-3)10(13)8-9/h6-7,9H,4-5,8H2,1-3H3/b7-6-/t9-,12-/m0/s1
InChIKeyDKRGHWWBDXOBPC-OYJMHYPKSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds2

About (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 95565461) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID95565461
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCO/C=C\[C@@]12CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C12H18O2/c1-11(2)9-4-5-12(11,6-7-14-3)10(13)8-9/h6-7,9H,4-5,8H2,1-3H3/b7-6-/t9-,12-/m0/s1
InChIKeyDKRGHWWBDXOBPC-OYJMHYPKSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11084219
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
4-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 54455973
4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 21465772
7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 22899559
azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160904354
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
CID 88643387
7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 95565461) is (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CO/C=C\[C@@]12CC[C@@H](CC1=O)C2(C)C.
What is the InChIKey of (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DKRGHWWBDXOBPC-OYJMHYPKSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)9-4-5-12(11,6-7-14-3)10(13)8-9/h6-7,9H,4-5,8H2,1-3H3/b7-6-/t9-,12-/m0/s1.
What are the key properties of (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 95565461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).