(5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione

C15H22O2 — CID 162886186

IUPAC(5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione
SMILESC[C@H]1CC(=O)C([C@@]2(C)CCCC2(C)C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h9-10H,5-8H2,1-4H3/t10-,15+/m0/s1
InChIKeyVMJFMEPSANWZNT-ZUZCIYMTSA-N
MW234.34 g/mol
LogP3.31
Rot. Bonds1

About (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione

(5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione (PubChem CID 162886186) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione
PubChem CID162886186
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione
SMILESC[C@H]1CC(=O)C([C@@]2(C)CCCC2(C)C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h9-10H,5-8H2,1-4H3/t10-,15+/m0/s1
InChIKeyVMJFMEPSANWZNT-ZUZCIYMTSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-(1,2,2-trimethylcyclopentyl)cyclohex-2-ene-1,4-dione
CID 162886185
(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione
CID 70395379
(1aS,4aR,8aR)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one
CID 11481130
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate
CID 135042007
(1R,2R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
CID 177389635
(1R,6S,10R)-5,5,9,10-tetramethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
CID 15966563
1,5-dimethylbicyclo[3.2.0]heptan-6-one
CID 71351670
1-methoxy-4-(1,2,2-trimethylcyclopentyl)benzene
CID 11252954
(1aR,3aS,7aR)-3a,4,4-trimethyl-1,1a,2,5,6,7-hexahydrocyclopropa[c]inden-3-one
CID 135020031
(1R,6R,7S,11S)-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 15546633
(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
CID 68532501

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione?
The IUPAC name of (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione (CID 162886186) is (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione.
What is the SMILES notation for (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione?
The canonical SMILES for (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione is C[C@H]1CC(=O)C([C@@]2(C)CCCC2(C)C)=CC1=O.
What is the InChIKey of (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione?
The InChIKey is VMJFMEPSANWZNT-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h9-10H,5-8H2,1-4H3/t10-,15+/m0/s1.
What are the key properties of (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione?
(5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione has a molecular weight of 234.34 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 162886186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).