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   -1.4289    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3461

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3

> <INCHI_KEY>
YHQXBTXEYZIYOV-UHFFFAOYSA-N

> <FORMULA>
C5H10

> <MOLECULAR_WEIGHT>
70.1329

> <EXACT_MASS>
70.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.321090773554001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-1-ene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.225031672666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.7989

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-butene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3461

> <NAME>
3-Methyl-1-butene

> <CAS>
563-45-1

> <SYNONYMS>
(CH3)2CHCH=CH2; 2-Methyl-3-butene; 3-Methylbut-1-ene; 3-methylbutene-1; a-isoamylene; Alpha-isoamylene; Isopentene; Isopropylethylene; Vinylisopropyl

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

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