(5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C13H20O2 — CID 11356244

IUPAC(5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=CC(=O)[C@@H](CC=C(C)C)[C@H](C)C1
InChIInChI=1S/C13H20O2/c1-9(2)5-6-12-10(3)7-11(15-4)8-13(12)14/h5,8,10,12H,6-7H2,1-4H3/t10-,12+/m1/s1
InChIKeyJTVFBTTUNNJHFD-PWSUYJOCSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds3

About (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one

(5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 11356244) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID11356244
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=CC(=O)[C@@H](CC=C(C)C)[C@H](C)C1
InChIInChI=1S/C13H20O2/c1-9(2)5-6-12-10(3)7-11(15-4)8-13(12)14/h5,8,10,12H,6-7H2,1-4H3/t10-,12+/m1/s1
InChIKeyJTVFBTTUNNJHFD-PWSUYJOCSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
Ethanone, 1-(4-methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)-
CID 86027
3-Isobutoxycyclohex-2-en-1-one
CID 89991
CID 9991775
CID 9991775
2-Cyclohexen-1-one, 3-methoxy-5,5-dimethyl-
CID 138318
2-Methoxy-6-(1-methyl-2-oxopropyl) benzoquinone
CID 3025886
6-(2-Butynyl)-3-ethoxy-2-cyclohexen-1-one
CID 361356
Malbranicin
CID 21149987
Penichrypyrone A
CID 146683516
2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 163065511
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
2-Cyclohexen-1-one, 3-ethoxy-5-methyl-
CID 10855691

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 11356244) is (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is COC1=CC(=O)[C@@H](CC=C(C)C)[C@H](C)C1.
What is the InChIKey of (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is JTVFBTTUNNJHFD-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)5-6-12-10(3)7-11(15-4)8-13(12)14/h5,8,10,12H,6-7H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
(5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11356244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).