68381 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 8 11 12 4 6 7 13 5 14 15 8 16 17 18 19 20 21 22 23 9 10 11 12 24 25 26 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 3.366 4.5981 3.732 3.732 4.5981 5.4641 2.866 2.866 2.057 3.675 2.366 4.5981 3.52 3.1215 3.9441 4.3426 5.2181 4.5981 3.9781 5.1541 6.001 5.7741 1.4674 4.2647 2.0016 0.2694 -2.7694 1.7694 1.2694 0.2694 2.7694 1.2694 -0.2306 -1.2306 -1.8184 -1.8184 -2.7694 1.1494 1.852 1.1618 -0.3132 0.3771 2.7694 3.3894 2.7694 0.7325 0.9594 1.8064 -1.6268 -1.6268 -3.271 8 8 8 8 8 2 2 9 9 10 11 12 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 152 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000120000000000000000000000000018000001A00000000000D04A098023204800004408802A85280000208002420000888010608C80C26160C350A821960A4E0110829838BC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-furyl)-4-methyl-pentan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-furanyl)-4-methyl-1-pentanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(furan-3-yl)-4-methylpentan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(furan-3-yl)-4-methylpentan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(furan-3-yl)-4-methyl-pentan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-furyl)-4-methyl-pentan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LVHLZMUFIYAEQB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.099379685 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H14O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCC(=O)C1=COC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCC(=O)C1=COC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.099379685 12 0 0 0 0 0 0 0 1 -1