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

C15H20O3 — CID 102425910

IUPAC3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(O)C(=O)C([C@@]2(C)CCCC2(C)C)=CC1=O
InChIInChI=1S/C15H20O3/c1-9-11(16)8-10(13(18)12(9)17)15(4)7-5-6-14(15,2)3/h8,17H,5-7H2,1-4H3/t15-/m1/s1
InChIKeyCJBHXGXJJDLMPE-OAHLLOKOSA-N
MW248.32 g/mol
LogP3.11
Rot. Bonds1

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

3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 102425910) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID102425910
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(O)C(=O)C([C@@]2(C)CCCC2(C)C)=CC1=O
InChIInChI=1S/C15H20O3/c1-9-11(16)8-10(13(18)12(9)17)15(4)7-5-6-14(15,2)3/h8,17H,5-7H2,1-4H3/t15-/m1/s1
InChIKeyCJBHXGXJJDLMPE-OAHLLOKOSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione (CID 102425910) is 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(O)C(=O)C([C@@]2(C)CCCC2(C)C)=CC1=O.
What is the InChIKey of 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CJBHXGXJJDLMPE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-11(16)8-10(13(18)12(9)17)15(4)7-5-6-14(15,2)3/h8,17H,5-7H2,1-4H3/t15-/m1/s1.
What are the key properties of 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102425910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).