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

C15H18O4 — CID 131752356

IUPAC2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2(C)CC(=O)C(C)(C)C2O)=CC1=O
InChIInChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3
InChIKeyKHRRUNIMAKHJPR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.38
Rot. Bonds1

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

2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 131752356) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID131752356
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2(C)CC(=O)C(C)(C)C2O)=CC1=O
InChIInChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3
InChIKeyKHRRUNIMAKHJPR-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
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-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 131752356) is 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C2(C)CC(=O)C(C)(C)C2O)=CC1=O.
What is the InChIKey of 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KHRRUNIMAKHJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3.
What are the key properties of 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 262.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 131752356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).