15372-37-9 ((Methallenestrilphenol)

CAS号:
15372-37-9
英文名称:
Methallenestrilphenol
分子式:
C17H20O3
分子量:
272.338905334473

Methallenestrilphenol(15372-37-9)名称与标识符

名称

英文别名:
6J0J47Q1NX;DS-013493;alpha,alpha-Dimethyl-beta-ethylallenolic acid;beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid;NSC-78296;.ALPHA.,.ALPHA.-DIMETHYL-.BETA.-ETHYLALLENOLIC ACID;RefChem:156849;Methallenestrilphenol;UNII-6J0J47Q1NX;3-(6-hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid;2-Naphthalenepropanoic acid, beta-ethyl-6-hydroxy-alpha,alpha-dimethyl-;DTXSID40860807;NSC 78296;(+-)-Methallenestrilphenol;65118-81-2;CHEBI:34865;NCIOpen2_004820;NCIOpen2_005098;Q27116302;NSC85446;NSC-85447;2-NAPHTHALENEPROPANOIC ACID, .BETA.-ETHYL-6-HYDROXY-.ALPHA.,.ALPHA.-DIMETHYL-, (+-)-;3-(6-hydroxynaphthalen-2-yl)-2,2-dimethylpentanoic acid;2-NAPHTHALENEPROPANOIC ACID, BETA-ETHYL-6-HYDROXY-ALPHA,ALPHA-DIMETHYL-, (+-)-;N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid;NSC78296;CHEMBL1978410;2-NAPHTHALENEPROPANOIC ACID, .BETA.-ETHYL-6-HYDROXY-.ALPHA.,.ALPHA.-DIMETHYL-, (+/-)-;15372-37-9;NCI60_041726;(+/-)-Methallenestrilphenol;NSC85447;

标识符

InChIKey:
OKLBSPJQRWHBMY-UHFFFAOYSA-N
Inchi:
1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)
SMILES:
OC(C(C)(C)C(C1C=CC2C=C(C=CC=2C=1)O)CC)=O

Methallenestrilphenol(15372-37-9)物化性质

计算特性

  • 精确分子量 : 272.14124450Da
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 4
  • 同位素质量 : 272.14124450Da
  • 重原子数量 : 20
  • 复杂度 : 350
  • 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 : 1
  • 确定化学键立构中心数量 : 0
  • 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) : 4.4
  • 拓扑分子极性表面积 : 57.5Ų