Mrv1652306252021212D          

 14 13  0  0  0  0            999 V2000
10023.959510023.0458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10024.683410022.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.244810022.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.549010023.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10024.374010023.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.397210023.0581    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10022.529810023.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.984610023.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.110810022.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.809610023.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.814910022.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.099810023.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.384910022.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.099810023.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000260

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCOP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
CBIDRCWHNCKSTO-UHFFFAOYSA-N

> <FORMULA>
C5H12O7P2

> <MOLECULAR_WEIGHT>
246.0921

> <EXACT_MASS>
246.005825762

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.189525286748115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.2973045106666672

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043412500331905

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.767219152287395

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
49.1253

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylallyl diphosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01120

> <GENERIC_NAME>
Dimethylallylpyrophosphate

$$$$