71245014 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 12 16 17 18 19 21 30 70 31 71 30 31 9 10 12 32 11 33 34 14 35 36 13 37 38 39 40 15 41 42 43 44 45 46 47 48 17 49 50 51 52 19 53 54 55 56 21 22 57 58 59 60 23 61 62 63 64 65 25 26 30 27 31 28 66 29 67 29 68 69 1 1 1 1 1 1 1 1 1 1 2 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 1 1 2 1 2 1 1 1 1 1 2 1 1 8 9 10 12 32 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 5.7331 8.3312 10.9292 5.7331 9.1972 6.5991 7.4651 4.001 3.135 4.001 2.269 4.8671 1.403 3.135 0.5369 6.5991 7.4651 9.1972 10.0632 12.6613 11.7953 13.5273 14.3933 7.4651 8.3312 7.4651 9.1972 8.3312 9.1972 6.5991 8.3312 4.001 3.5335 2.7365 4.2131 4.6116 1.8705 2.6675 5.2656 4.4685 1.8015 1.0044 2.825 2.5981 3.445 0.2269 0 0.8469 6.9976 6.2006 7.0666 7.8637 8.7987 9.5957 10.4617 9.6647 12.2628 13.0598 12.1938 11.3967 13.9258 13.1288 14.0833 14.9303 14.7033 6.9282 9.7341 8.3312 9.7341 5.1962 9.1972 2.0369 2.5369 2.0369 7.1319 9.1319 8.6319 9.1319 2.0369 2.5369 1.0369 2.0369 2.5369 2.5369 0.5369 2.0369 2.5369 2.0369 2.0369 2.5369 2.0369 2.5369 2.5369 2.0369 7.1319 7.6319 6.1319 7.1319 5.6319 6.1319 7.6319 8.6319 2.6569 3.0119 3.0119 0.4543 1.1446 1.562 1.562 3.0119 3.0119 3.0119 3.0119 1.0739 0.2269 0 2.5739 1.7269 1.5 3.0119 3.0119 1.562 1.562 1.562 1.562 3.0119 3.0119 1.562 1.562 3.0119 3.0119 3.0119 3.0119 1.5 1.7269 2.5739 5.8219 7.4419 5.0119 5.8219 7.4419 9.7519 3 8 8 8 8 8 8 8 24 24 25 26 27 28 10 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D00A09802320880000600880220D208000200002400000888010008C809263280151082710024C0010A9987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H34O3.C8H6O4/c1-4-7-9-16(6-3)15-19-14-13-18-12-11-17-10-8-5-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h16H,4-15H2,1-3H3;1-4H,(H,9,10)(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SKOFAWQFIVUDFB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.27740361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H40O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)COCCOCCOCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)COCCOCCOCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.27740361 31 1 0 1 0 0 0 0 2 -1