Mrv0541 02241209222D          

 24 24  0  0  0  0            999 V2000
   -5.9097    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -0.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -0.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030749

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1COC(=O)CO1.CCCCCC1COCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/2C9H16O3/c1-2-3-4-5-8-6-12-9(10)7-11-8;1-2-3-4-5-8-6-11-7-9(10)12-8/h2*8H,2-7H2,1H3

> <INCHI_KEY>
XAHPFDPHEQKYLC-UHFFFAOYSA-N

> <FORMULA>
C18H32O6

> <MOLECULAR_WEIGHT>
344.4431

> <EXACT_MASS>
344.219888756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.278483416611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one

> <JCHEM_LOGP>
1.8497052706666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230629725080501

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
44.642999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5(6)-Pentyl-1,4-dioxan-2-one

> <CAS>
65504-96-3

$$$$