12263095 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 4 5 9 3 10 11 6 12 13 7 14 15 16 17 18 8 19 20 21 22 23 24 25 26 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 5 4 9 2 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 3.732 4.5981 5.4641 2.866 3.732 6.3301 2 7.1962 4.269 4.9966 4.1996 5.0656 5.8626 3.2646 2.4675 3.112 3.732 4.352 6.7287 5.9316 1.69 1.4631 2.31 6.8862 7.7331 7.5062 0.25 0.75 0.25 0.75 -0.75 0.75 0.25 0.25 -0.06 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.75 -1.37 -0.75 1.225 1.225 0.7869 -0.06 -0.2869 -0.2869 -0.06 0.7869 5 1 5 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 39.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0700000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-methylheptane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-methylheptane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-3-methylheptane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-methylheptane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-methylheptane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3-methylheptane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LAIUFBWHERIJIH-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 114.140850574 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 114.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC[C@@H](C)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 114.140850574 8 1 1 0 0 0 0 0 1 -1