Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3464

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3

> <INCHI_KEY>
FXNDIJDIPNCZQJ-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.828652083884409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,4-trimethylpent-1-ene

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.2130087293333336

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4-trimethyl-1-pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3464

> <NAME>
2,4,4,-Trimethyl-1-pentene

> <CAS>
107-39-1

> <SYNONYMS>
1-Methyl-1-neopentylethylene; 2,2,4-Trimethyl-4-pentene; 2,4,4-Trimethyl-1-pentene; 2,4,4-trimethyl-1-pentene; 2,4,4-Trimethyl-1-pentene 2,4,4-Trimethyl-2-pentene; 2,4,4-Trimethylpent-1-ene; 2,4,4-Trimethylpentene; 2,4,4-Trimethylpentene-1; Alpha-dIIsobutylene; DIIsobutene; DIIsobutylene

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

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