Table 3 Reference oil molecules.

From: Autonomous molecular design by Monte-Carlo tree search and rapid evaluations using molecular dynamics simulations

Name

Formal name

Chemical formula

SMILES

13nddh

13-n-dodecylhexacosane

C38H78

CCCCCCCCCCCCCC(CCCCCCCCCCCC)CCCCCCCCCCCC

9nhhd

9-Hexylheptadecane

C23H48

CCCCCCCCC(CCCCCC)CCCCCCCC

9chhd

9-Cyclohexylheptadecane

C23H46

CCCCCCCCC(CCCCCCCC)C1CCCCC1

11chh

11-Cyclohexylheneicosane

C27H54

CCCCCCCCCCC(C1CCCCC1)CCCCCCCCCC

1_1dchtd

1,1-dicyclohexyltetradecane

C26H50

C(C1CCCCC1)(C1CCCCC1)CCCCCCCCCCCCC

13php

13-Phenylpentacosane

C31H56

CCCCCCCCCCCCC(c1ccccc1)CCCCCCCCCCCC

11ndd

11-Decyldocosane

C32H66

CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC

1_1dphtd

1,1-Diphenyltetradecane

C26H38

C(c1ccccc1)(c1ccccc1)CCCCCCCCCCCCC

diiso_seb

Bis(2-ethylhexyl) sebacate

C26H50O4

CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC

2m4odp

2-methoxy-4-[(octadec-9-enylamino)methyl]phenol

C26H45NO2

CCCCCCCCC=CCCCCCCCCNCc1ccc(c(c1)OC)O

1c2cmh

1-cyclohexyl-2-cyclohexylmethyl-heptadecane

C30H58

CCCCCCCCCCCCCCCC(CC1CCCCC1)CC2CCCCC2

13cp

13-Cyclohexylpentacosane

C31H62

CCCCCCCCCCCCC(CCCCCCCCCCCC)C1CCCCC1