142234-81-9 ((E-Caffeic acid methyl ester)

CAS号:
142234-81-9
英文名称:
E-Caffeic acid methyl ester
分子式:
C10H10O4
分子量:
194.184003353119

E-Caffeic acid methyl ester(142234-81-9)名称与标识符

名称

英文别名:
E-Caffeic acid methyl ester;(4aS,6R,8aS,11R)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol 11-Oxide;3-(3,4-dihydroxy-phenyl)-acrylic acid n-propyl ester;3,4-dihydroxy-trans-cinnamic acid propyl ester;3,4-Dihydroxy-trans-zimtsaeure-propylester;A-N-oxide;CTK8E8966;FT-0668945;Galanthamine;Galanthamine 10-Oxide;galanthamine-N-oxide;galinosoate C;Nivalin-oxide;N-Oxide Galantamine;n-pr;UNII-S6AF61T5WO;DB-230642;N79173B9HF;Methyl caffeate;Methyl caffeate acid;AS-65428;CS-0032054;BDBM50029209;Caffeic acid, methyl ester;methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;STK523948;(E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid methyl ester;CHEBI:6856;3843-74-1;(E)-methyl 3-(3,4-dihydroxyphenyl)acrylate;methyl (2E)-3-(3,4-dihydroxyphenyl)acrylate;CHEMBL17001;(E)-Caffeic acid methyl ester;DTXSID401030290;J-502041;UNII-N79173B9HF;Q6823935;3-(3,4-Dihydroxy-phenyl)-acrylic acid methyl ester;DB-320084;142234-81-9;Methyl 1-(3'',4''-dihydroxyphenyl)propenate;Caffeic acid methyl ester;HY-N6005;methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate;METHYLCAFFEATE;(E)-Methyl3-(3,4-dihydroxyphenyl)acrylate;C-1420;E80647;2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (E)-;2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester;Methyl 3,4-dihydroxycinnamate;Methyl 1-(3',4'-Dihydroxyphenyl)Propenate;methyl-3,4-dihydroxy cinnamate;Cinnamic acid, 3,4-dihydroxy-, methyl ester;67667-67-8;A824271;MFCD00210468;AS-56651;methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate;AC9787;methyl 3-(3,4-dihydroxyphenyl)acrylate;methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid methyl ester;(E)-3,4-Dihydroxycinnamic Acid Methyl Ester;AKOS003263230;methyl (E)-3-(3,4-dihydroxyphenyl)acrylate;

标识符

InChIKey:
OCNYGKNIVPVPPX-HWKANZROSA-N
Inchi:
1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
SMILES:
OC1=C(C=CC(/C=C/C(=O)OC)=C1)O

E-Caffeic acid methyl ester(142234-81-9)物化性质

实验特性

  • LogP : 1.28400
  • PSA : 66.76000

计算特性

  • 精确分子量 : 194.05790880g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 3
  • 同位素质量 : 194.05790880g/mol
  • 重原子数量 : 14
  • 复杂度 : 224
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.5
  • 拓扑分子极性表面积 : 66.8Ų

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