14871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 16 17 16 18 48 19 49 6 7 20 21 8 22 23 9 24 25 10 26 27 12 28 29 11 30 31 13 34 35 14 32 33 15 36 37 16 38 39 40 41 42 18 43 44 19 45 46 47 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 3 17 19 45 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12.3923 11.5263 14.1244 15.8564 7.1962 6.3301 8.0622 5.4641 8.9282 4.5981 3.732 9.7942 2.866 10.6603 2 11.5263 13.2583 14.1244 14.9904 7.5947 6.7976 5.9316 6.7287 7.6636 8.4607 5.8626 5.0656 9.3267 8.5297 4.1996 4.9966 9.3957 10.1928 4.1306 3.3335 2.4675 3.2646 11.0588 10.2617 2.31 1.4631 1.69 12.8598 13.6569 13.5874 14.5919 15.3889 14.6613 16.3933 0.095 -1.405 1.095 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 -0.405 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 -0.8799 -0.8799 0.5699 0.5699 0.6319 0.405 -0.4419 -0.8799 -0.8799 0.405 -0.8799 -0.8799 1.405 -0.215 3 18 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000800000814A0800202080000060008000090080000000000000000000100000001101200000002400005000003000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl dodecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecanoic acid 2,3-dihydroxypropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl dodecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl dodecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(oxidanyl)propyl dodecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lauric acid glyceryl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ARIWANIATODDMH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.21440943 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H30O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.40 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC(=O)OCC(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC(=O)OCC(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.21440943 19 1 0 1 0 0 0 0 1 -1