Mrv1572004251602292D
21 21 0 0 0 0 999 V2000
-4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
11 8 1 0 0 0 0
12 9 2 0 0 0 0
13 10 2 0 0 0 0
15 5 1 0 0 0 0
15 7 1 0 0 0 0
15 14 1 0 0 0 0
16 8 2 0 0 0 0
16 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 2 0 0 0 0
17 12 1 0 0 0 0
13 18 1 4 0 0 0
19 18 2 0 0 0 0
20 3 1 0 0 0 0
20 17 1 0 0 0 0
21 14 1 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255909
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC(CC)COC(=O)C=CC1=CC=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3
> <INCHI_KEY>
YBGZDTIWKVFICR-UHFFFAOYSA-N
> <FORMULA>
C18H26O3
> <MOLECULAR_WEIGHT>
290.403
> <EXACT_MASS>
290.188194697
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
34.83771507939504
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
5.62
> <JCHEM_LOGP>
5.380220219666667
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.819479599848811
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
86.4404
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.52e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
1
$$$$