Mrv0541 01301517062D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004242

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(\[H])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+

> <INCHI_KEY>
PMJHHCWVYXUKFD-SNAWJCMRSA-N

> <FORMULA>
C5H8

> <MOLECULAR_WEIGHT>
68.119

> <EXACT_MASS>
68.062600258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.790570422899572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-penta-1,3-diene

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.0206595846666664

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.9679

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-pentadiene (E)

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Pentadiene

> <CAS>
504-60-9

> <SYNONYMS>
Distillates, petroleum, C3-6, piperylene-rich; penta-1,3-diene

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