Mrv1652309042000212D          

 14 13  0  0  0  0            999 V2000
   16.3566   -5.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279   -5.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6422   -4.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2134   -4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0711   -4.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7856   -5.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4990   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7845   -4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0699   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7844   -4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0711   -4.8377    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0712   -5.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6422   -4.8377    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6422   -5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  3  2  0  0  0  0
 11  5  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000348

> <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/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
NUHSROFQTUXZQQ-UHFFFAOYSA-N

> <FORMULA>
C5H12O7P2

> <MOLECULAR_WEIGHT>
246.0921

> <EXACT_MASS>
246.005825762

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.011958475186823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.19933072100000007

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.219951501702814

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7784542453586973

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
48.2068

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopentenyl-diphosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01347

> <GENERIC_NAME>
Isopentenyl pyrophosphate

$$$$