2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione

C15H20O4 — CID 10038437

IUPAC2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(O)C(=O)C(C2(C)CCCC2(C)C)=C(O)C1=O
InChIInChI=1S/C15H20O4/c1-8-10(16)12(18)9(13(19)11(8)17)15(4)7-5-6-14(15,2)3/h16,19H,5-7H2,1-4H3
InChIKeyKPGNDTNKPQVYPN-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.00
Rot. Bonds1

About 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10038437) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10038437
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(O)C(=O)C(C2(C)CCCC2(C)C)=C(O)C1=O
InChIInChI=1S/C15H20O4/c1-8-10(16)12(18)9(13(19)11(8)17)15(4)7-5-6-14(15,2)3/h16,19H,5-7H2,1-4H3
InChIKeyKPGNDTNKPQVYPN-UHFFFAOYSA-N
XLogP3.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione (CID 10038437) is 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(O)C(=O)C(C2(C)CCCC2(C)C)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KPGNDTNKPQVYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-10(16)12(18)9(13(19)11(8)17)15(4)7-5-6-14(15,2)3/h16,19H,5-7H2,1-4H3.
What are the key properties of 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 264.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methyl-6-(1,2,2-trimethylcyclopentyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10038437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).