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

C14H16O4 — CID 169492557

IUPAC2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1(C)CC(=O)C[C@]1(C)C1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C14H16O4/c1-13(2)6-8(15)7-14(13,3)11-9(16)4-5-10(17)12(11)18/h4-5,18H,6-7H2,1-3H3/t14-/m1/s1
InChIKeyAGWZQYYPZKLYRM-CQSZACIVSA-N
MW248.28 g/mol
LogP1.90
Rot. Bonds1

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

2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 169492557) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID169492557
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1(C)CC(=O)C[C@]1(C)C1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C14H16O4/c1-13(2)6-8(15)7-14(13,3)11-9(16)4-5-10(17)12(11)18/h4-5,18H,6-7H2,1-3H3/t14-/m1/s1
InChIKeyAGWZQYYPZKLYRM-CQSZACIVSA-N
XLogP1.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione (CID 169492557) is 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione is CC1(C)CC(=O)C[C@]1(C)C1=C(O)C(=O)C=CC1=O.
What is the InChIKey of 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AGWZQYYPZKLYRM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16O4/c1-13(2)6-8(15)7-14(13,3)11-9(16)4-5-10(17)12(11)18/h4-5,18H,6-7H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 248.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 169492557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).