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7-Methoxy-3,7-Dimethyloctanal

PubChem CID: 19223

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Compound Synonyms 7-Methoxy-3,7-dimethyloctanal, 3613-30-7, Methoxycitronellal, Octanal, 7-methoxy-3,7-dimethyl-, 7-Methoxycitronellal, Methoxydihydrocitronellal, Hydroxycitronellal methyl ether, 3,7-Dimethyl-7-methoxy-1-octanal, BRN 1904467, EINECS 222-784-5, UNII-261VCL42SZ, 1-OCTANAL, 3,7-DIMETHYL-7-METHOXY-, 261VCL42SZ, DTXSID7038818, AI3-36183, DTXCID5018818, J8.182E, 7-METHOXY-6,7-DIHYDROCITRONELLAL, 7-METHOXY-3,7-DIMETHYL-1-OCTANAL, MFCD00007015, SCHEMBL113867, CHEMBL3189093, 3,7-dimethyl-7-methoxy-octanal, 134678-53-8, 7-methoxy-3,7-dimethyloctan-1-al, Tox21_301955, AKOS025243239, SB85357, NCGC00255437-01, AS-76743, CAS-3613-30-7, DB-048921, Octanal, 7-methoxy-3,7-dimethyl-, (S)-, NS00012821, F81528, Q27254032, 222-784-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Deep Smiles O=CCCCCCCOC))C)C)))))C
Heavy Atom Count 13.0
Classyfire Class Organooxygen compounds
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 141.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 7-methoxy-3,7-dimethyloctanal
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C11H22O2
Prediction Swissadme 1.0
Inchi Key IDWULKZGRNHZNR-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9090909090909092
Logs -1.923
Rotatable Bond Count 7.0
Logd 2.41
Synonyms methoxy citronellal
Esol Class Very soluble
Functional Groups CC=O, COC
Compound Name 7-Methoxy-3,7-Dimethyloctanal
Prediction Hob Swissadme 1.0
Exact Mass 186.162
Formal Charge 0.0
Monoisotopic Mass 186.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 186.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.906429
Inchi InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3
Smiles CC(CCCC(C)(C)OC)CC=O
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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