2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione

C15H18O3 — CID 11288067

IUPAC2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@@]2(C)CCC(=O)C2(C)C)=CC1=O
InChIInChI=1S/C15H18O3/c1-9-7-12(17)10(8-11(9)16)15(4)6-5-13(18)14(15,2)3/h7-8H,5-6H2,1-4H3/t15-/m1/s1
InChIKeyFZLVOEBHJNRBTE-OAHLLOKOSA-N
MW246.31 g/mol
LogP2.41
Rot. Bonds1

About 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione

2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11288067) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID11288067
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@@]2(C)CCC(=O)C2(C)C)=CC1=O
InChIInChI=1S/C15H18O3/c1-9-7-12(17)10(8-11(9)16)15(4)6-5-13(18)14(15,2)3/h7-8H,5-6H2,1-4H3/t15-/m1/s1
InChIKeyFZLVOEBHJNRBTE-OAHLLOKOSA-N
XLogP2.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione (CID 11288067) is 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C([C@@]2(C)CCC(=O)C2(C)C)=CC1=O.
What is the InChIKey of 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FZLVOEBHJNRBTE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-7-12(17)10(8-11(9)16)15(4)6-5-13(18)14(15,2)3/h7-8H,5-6H2,1-4H3/t15-/m1/s1.
What are the key properties of 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1S)-1,2,2-trimethyl-3-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11288067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).