4,5-dihydroxy-2,2-bis(3-methylbut-2-en-1-yl)cyclopent-4-ene-1,3-dione

• ChemBase ID: 157516
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: CC(=CCC1(C(=O)C(=C(C1=O)O)O)CC=C(C)C)C
• Canonical SMILES: CC(=CCC1(CC=C(C)C)C(=O)C(=C(C1=O)O)O)C
• InChI: InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3
• InChIKey: KKNXLCGOZLVUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-2,2-bis(3-methylbut-2-en-1-yl)cyclopent-4-ene-1,3-dione
• IUPAC Traditional name: 4,5-dihydroxy-2,2-bis(3-methylbut-2-en-1-yl)cyclopent-4-ene-1,3-dione
• Synonyms: 4,5-Dihydroxy-2,2-bis(3-methyl-2-butenyl)- 4-cyclopentene-1,3-dione; Hulupinic acid; 啤酒花酸

Database IDs

• CAS Number: 1891-42-5
• MDL Number: MFCD16652587
• Beilstein Number: 2124574
• PubChem SID: 162251653
• PubChem CID: 12310637

CALCULATED PROPERTIES

• Acid pKa: 7.3230605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2194107
• LogD (pH = 7.4): 2.8848393
• Log P: 3.2258873
• Molar Refractivity: 76.8231 cm^3
• Polarizability: 28.296045 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: primary reference standard
• Empirical Formula (Hill Notation): C15H20O4

DETAILS

Sigma Aldrich - 01090595

Application
Reference standard in the analysis of herbal medicinal products.
General description
Produced and qualified by HWI AnalytikExact content by quantitative NMR can be found on the certificate