Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    2.0625    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
    0.8250    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
M  END
> <DATABASE_ID>
T3D3459

> <DATABASE_NAME>
t3db

> <SMILES>
CCC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3

> <INCHI_KEY>
QMMOXUPEWRXHJS-UHFFFAOYSA-N

> <FORMULA>
C5H10

> <MOLECULAR_WEIGHT>
70.1329

> <EXACT_MASS>
70.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.58835633935168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-2-ene

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.324647571

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.9238

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3459

> <NAME>
2-Pentene

> <CAS>
109-68-2

> <SYNONYMS>
(2E)-2-Pentene; (E)-2-Pentene; .beta.-n-amylene; b-n-amylene; Beta-n-amylene; Methylbut-1-ene; Methylethylethylene; Pent-2-ene; S-methylethylethylene; SYM-methylethylethylene; trans-2-Pentene; Trans-beta-amylene; Trans-beta-n-amylene; trans-Pent-2-ene

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

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