Mrv1572004191602352D
28 27 0 0 0 0 999 V2000
5.5836 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4453 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2980 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7309 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0164 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3019 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5874 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1559 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8730 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8704 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1585 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5849 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4440 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2993 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7296 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0151 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7283 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3006 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4427 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5862 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4427 -2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5862 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1572 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8717 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 2 0 0 0 0
26 24 2 0 0 0 0
27 23 1 0 0 0 0
28 24 1 0 0 0 0
28 27 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253994
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
> <INCHI_KEY>
YIVJZNGAASQVEM-UHFFFAOYSA-N
> <FORMULA>
C24H46O4
> <MOLECULAR_WEIGHT>
398.628
> <EXACT_MASS>
398.339609961
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
51.44297241908656
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
dodecanoyl dodecaneperoxoate
> <ALOGPS_LOGP>
9.03
> <JCHEM_LOGP>
9.241891175333333
> <ALOGPS_LOGS>
-7.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.3908222329710735
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
115.50399999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.79e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
peroxide, bis(1-oxododecyl)
> <JCHEM_VEBER_RULE>
0
$$$$