Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3458

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3

> <INCHI_KEY>
YWAKXRMUMFPDSH-UHFFFAOYSA-N

> <FORMULA>
C5H10

> <MOLECULAR_WEIGHT>
70.1329

> <EXACT_MASS>
70.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.39577737403199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-1-ene

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.382581241333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3458

> <NAME>
1-Pentene

> <CAS>
109-67-1

> <SYNONYMS>
.alpha.-n-amylene; 1-N-PENTENE; 1-PENTENE; 1-Pentene 95; 1-Pentylene; a-n-amylene; Alpha-amylene; Alpha-butene; Alpha-butylene; Alpha-n-amylene; Amylene; Butylene; Ethylethylene; N-Amylene; N-butene; N-butylene; NONE; Pent-1-ene; Pentene; Pentene (petroleum); Pentene-1; Pentylene; Propylethylene; Steam cracked pentenes (petroleum)

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

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