68253 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 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 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 2 5 6 9 10 16 4 6 7 5 8 17 18 11 13 12 14 19 20 21 22 23 24 15 25 15 26 27 28 29 30 31 32 33 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 5.7204 6.7204 4.1931 4.1881 5.1328 5.1408 3.4144 3.4032 7.2247 7.2161 2.4384 2.4294 3.6418 3.6208 2 6.4077 5.3225 5.3364 6.6893 7.5374 7.7601 7.7546 7.5234 6.6776 2.0542 2.0404 3.038 3.7828 4.2455 4.226 3.7558 3.0157 1.38 0.0104 0.0154 -0.4972 0.5028 0.8122 -0.7972 -1.1246 1.1224 -0.8481 0.8839 -0.9069 0.895 -2.0984 2.0984 -0.0081 0.5508 1.4025 -1.3856 -1.1608 -1.3835 -0.5354 0.5766 1.4224 1.1912 -1.3936 1.3778 -2.2394 -2.7022 -1.9574 1.9634 2.7035 2.2333 -0.0112 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 7 8 11 12 5 6 6 7 5 8 11 12 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 188 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0700000000000000000000000000000000180000000000000000600000000C10000001800000000000D008018003200C00000008002204200000200002000000888000000880820228011108020002080000888070080C00E80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isopropyl-4,8-dimethyl-azulene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,8-dimethyl-2-propan-2-ylazulene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,8-dimethyl-2-propan-2-ylazulene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,8-dimethyl-2-propan-2-ylazulene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,8-dimethyl-2-propan-2-yl-azulene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-isopropyl-4,8-dimethyl-azulene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H18/c1-10(2)13-8-14-11(3)6-5-7-12(4)15(14)9-13/h5-10H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APVKGMMYGFJZHY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.140850574 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=C(C=C2C(=CC=C1)C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=C(C=C2C(=CC=C1)C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.140850574 15 0 0 0 0 0 0 0 1 -1