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Neophytadiene

PubChem CID: 10446

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Compound Synonyms NEOPHYTADIENE, 504-96-1, 7,11,15-trimethyl-3-methylidenehexadec-1-ene, 2-(4,8,12-Trimethyltridecyl)buta-1,3-diene, 1-Hexadecene, 7,11,15-trimethyl-3-methylene-, HL3QFB56FB, 3-Methylene-7,11,15-trimethylhexadec-1-ene, 1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-, HSDB 4321, Neophytadiene (80%), 7,11,15-Trimethyl-3-methylene-1-hexadecene, 2-(4,8,12-Trimethyltridecyl)-1,3-butadiene, CHEBI:145817, DTXSID40964657, 7,11,15-Trimethyl-3-methylenehexadec-1-ene, 3-METHYLENE-7,11,15-TRIMETHYL-1-HEXADECENE, 2-(4,8,12-TRIMETHYLTRIDECYL)BUTA-1,3-DIENE [HSDB], Neophytadiene (80%) (1mg/mL in Chloroform), 7,11,15-trimethyl-3-methylidene-hexadec-1-ene, Neophytadiene?, UNII-HL3QFB56FB, Neophytadiene (80per cent), DTXCID401392349, AAA50496, EX-A2765, HY-N8534, AKOS030254489, 2(4,8,12Trimethyltridecyl)buta1,3diene, DA-66027, 1Hexadecene, 7,11,15trimethyl3methylene, 1,3Butadiene, 2(4,8,12trimethyltridecyl), CS-0145915, G13953, 7,11,15-TRIMETHYL-3-METHYLIDENE1-HEXADECENE, Q67880018
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Phytane diterpenoids
Deep Smiles C=CC=C)CCCCCCCCCCCCC)C)))))C)))))C
Heavy Atom Count 20.0
Classyfire Class Prenol lipids
Description Neophytadiene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Neophytadiene can be found in dill, which makes neophytadiene a potential biomarker for the consumption of this food product.
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 249.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 7,11,15-trimethyl-3-methylidenehexadec-1-ene
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.6
Gsk 4 400 Rule False
Molecular Formula C20H38
Prediction Swissadme 0.0
Inchi Key NIDGCIPAMWNKOA-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8
Logs -7.116
Rotatable Bond Count 13.0
Logd 6.06
Synonyms 1-Hexadecene, 7,11,15-trimethyl-3-methylene-, 1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-, 2-(4,8,12-Trimethyltridecyl)buta-1,3-diene, Neophytadiene, neophytadiene, neophytadiene (isomer2)
Esol Class Poorly soluble
Functional Groups C=CC(=C)C
Compound Name Neophytadiene
Prediction Hob Swissadme 0.0
Exact Mass 278.297
Formal Charge 0.0
Monoisotopic Mass 278.297
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 278.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.769448799999999
Inchi InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
Smiles CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids

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