3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione

C15H18O4 — CID 163104864

IUPAC3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2(C)CC(=O)CC2(C)C)=C(O)C1=O
InChIInChI=1S/C15H18O4/c1-8-5-10(17)11(13(19)12(8)18)15(4)7-9(16)6-14(15,2)3/h5,19H,6-7H2,1-4H3
InChIKeyLHAYZGKIPCMNSO-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.29
Rot. Bonds1

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

3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 163104864) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID163104864
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2(C)CC(=O)CC2(C)C)=C(O)C1=O
InChIInChI=1S/C15H18O4/c1-8-5-10(17)11(13(19)12(8)18)15(4)7-9(16)6-14(15,2)3/h5,19H,6-7H2,1-4H3
InChIKeyLHAYZGKIPCMNSO-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.29
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'}

Analyze 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-ethylidene-2-hydroxy-3,6-dimethylcyclohexa-2,5-dien-1-one
CID 177465196
2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 58876314
CID 101078845
CID 101078845
2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol
CID 158855611
3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione
CID 158762688
(1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione
CID 101373365
3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione
CID 134894323
2-(1-methoxyethylidene)-4-methylcyclopent-4-ene-1,3-dione
CID 58700604
5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione
CID 71324480
(4aR,4bR,6aR,11aR,11bS,13aR)-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione
CID 11538761
2-methylnaphthalene-1,4-dione
CID 102070817
2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione
CID 102024509

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione (CID 163104864) is 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C2(C)CC(=O)CC2(C)C)=C(O)C1=O.
What is the InChIKey of 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LHAYZGKIPCMNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-5-10(17)11(13(19)12(8)18)15(4)7-9(16)6-14(15,2)3/h5,19H,6-7H2,1-4H3.
What are the key properties of 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione?
3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 262.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-2-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163104864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).