22810194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 6 9 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 8 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 3.732 4.5981 2.866 3.732 5.4641 4.5981 2 4.269 5.135 3.2646 2.4675 3.112 3.732 4.352 5.1541 6.001 5.7741 5.2181 4.5981 3.9781 1.69 1.4631 2.31 -0.25 0.25 0.25 -1.25 -0.25 1.25 -0.25 -0.56 0.56 0.7249 0.7249 -1.25 -1.87 -1.25 -0.7869 -0.56 0.2869 1.25 1.87 1.25 0.2869 -0.56 -0.7869 5 1 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-2,3-dimethylpentane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-2,3-dimethylpentane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-2,3-dimethylpentane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-2,3-dimethylpentane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-2,3-dimethylpentane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-2,3-dimethylpentane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WGECXQBGLLYSFP-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 100.125200510 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 100.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H](C)C(C)C 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 2021.05.07 100.125200510 7 1 1 0 0 0 0 0 1 -1