The Neochlorogenic acid, with the CAS registry number 906-33-2, has the systematic name of 3-{[3-(3,4-dihydroxyphenyl)acryloyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid. Its EINECS registry number is 212-997-1, and the molecular formula of the chemical is C₁₆H₁₈O₉.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.36; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 9; (8)#H bond donors: 6; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 98.75 Å²; (11)Index of Refraction: 1.69; (12)Molar Refractivity: 82.03 cm³; (13)Molar Volume: 214.5 cm³; (14)Polarizability: 32.52×10^-24cm³; (15)Surface Tension: 101.9 dyne/cm; (16)Density: 1.65 g/cm³; (17)Flash Point: 245.5 °C; (18)Enthalpy of Vaporization: 102.73 kJ/mol; (19)Boiling Point: 665 °C at 760 mmHg; (20)Vapour Pressure: 1.38E-18 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C2(O)CC(O)C(O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C2
(2)InChI: InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
(3)InChIKey: CWVRJTMFETXNAD-UHFFFAOYAQ