Tìm theo
6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C20H28O2
PTK: 300.4351
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
300.4351
Monoisotopic mass
300.20893014
InChI
InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1
InChI Key
InChIKey=HEVXQLBAMFMFKU-IAZPEVBMSA-N
IUPAC Name
(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid
Traditional IUPAC Name
(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-3,5,6,7-tetrahydroinden-2-yl]hexa-2,4-dienoic acid
SMILES
O=C(O)\C=C(/C)\C=C\C[[email protected]]1(C)CC2=C(CCCC2(C)C)C1=C
Độ hòa tan
8.92e-03 g/l
logP
4.67
logS
-4.5
pKa (strongest acidic)
4.78
PSA
37.3 Å2
Refractivity
93.62 m3·mol-1
Polarizability
34.63 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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