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137252-25-6

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Basic Information
CAS No.: 137252-25-6
Name: 3-HYDROXY-2-[(1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXENE-1-YL]-5-PENTYL-2,5-CYCLOHEXADIENE-1,4-DIONE
Article Data: 7
Molecular Structure:
Molecular Structure of 137252-25-6 (3-HYDROXY-2-[(1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXENE-1-YL]-5-PENTYL-2,5-CYCLOHEXADIENE-1,4-DIONE)
Formula: C21H28O3
Molecular Weight: 328.452
Synonyms: 2,5-Cyclohexadiene-1,4-dione,3-hydroxy-2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-,(1R-trans)-;HU 331;
Density: 1.091 g/cm3
Melting Point: 48-50°C
Boiling Point: 456 °C at 760 mmHg
Flash Point: 243.7 °C
PSA: 54.37000
LogP: 5.00560
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Specification

The Cannabidiol hydroxyquinone, with the CAS registry number 137252-25-6, is also known as 2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1R-trans)-. This chemical's molecular formula is C21H28O3 and molecular weight is 328.44522. Its IUPAC name is called 3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione.

Physical properties of Cannabidiol hydroxyquinone: (1)ACD/LogP: 6.71; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.43; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 384.86; (6)ACD/BCF (pH 7.4): 27.94; (7)ACD/KOC (pH 5.5): 553.61; (8)ACD/KOC (pH 7.4): 40.2; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 95.34 cm3; (14)Molar Volume: 301 cm3; (15)Surface Tension: 42.5 dyne/cm; (16)Density: 1.091 g/cm3; (17)Flash Point: 243.7 °C; (18)Enthalpy of Vaporization: 82.58 kJ/mol; (19)Boiling Point: 456 °C at 760 mmHg; (20)Vapour Pressure: 3.11E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC1=CC(=O)C(=C(C1=O)O)C2C=C(CCC2C(=C)C)C
(2)Isomeric SMILES: CCCCCC1=CC(=O)C(=C(C1=O)O)C2C=C(CC[C@H]2C(=C)C)C
(3)InChI: InChI=1S/C21H28O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,24H,2,5-10H2,1,3-4H3/t16-,17?/m0/s1
(4)InChIKey: WDXXEUARVHTWQF-BHWOMJMDSA-N