Mrv1572004191602422D          

 25 26  0  0  0  0            999 V2000
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  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM009471

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)COC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC(C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3

> <INCHI_KEY>
MIUUNYUUEFHIHM-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.75935017308171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-{2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propan-2-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.789709553333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.135629059514173

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53356906818621

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8711463694719255

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
109.6619

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A propoxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bisphenol A bis(2-hydroxypropyl) ether

> <CAS>
116-37-0

> <SYNONYMS>
1,1'-isopropylidenebis(p-phenyleneoxy)dipropan-2-ol

$$$$