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Farnesyl acetate

PubChem CID: 94403

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Compound Synonyms Farnesyl acetate, Farnesol acetate, 29548-30-9, 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate, UNII-2ARF3ZNJ1R, EINECS 249-689-1, 2ARF3ZNJ1R, NSC 132958, AI3-33837, DTXSID2047222, EC 249-689-1, 3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol acetate, 3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl acetate, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate, Farnesylacetate, DTXCID0027222, NSC-132958, SCHEMBL133908, FARNESYL ACETATE [INCI], FEMA NO. 4213, SY048920, F0347, NS00001940, 3,7,11-Trimethyldodeca-2,6,10-trienyl acetic acid, (E,Z)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL ACETATE, 3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL ACETATE [FHFI]
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 19.0
Description 3,7,11-trimethyldodeca-2,6,10-trienyl acetate, also known as farnesylacetic acid, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3,7,11-trimethyldodeca-2,6,10-trienyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,7,11-trimethyldodeca-2,6,10-trienyl acetate is a floral, green, and rose tasting compound found in highbush blueberry, which makes 3,7,11-trimethyldodeca-2,6,10-trienyl acetate a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 355.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,7,11-trimethyldodeca-2,6,10-trienyl acetate
Prediction Hob 1.0
Xlogp 5.3
Molecular Formula C17H28O2
Prediction Swissadme 0.0
Inchi Key ZGIGZINMAOQWLX-UHFFFAOYSA-N
Fcsp3 0.5882352941176471
Logs -4.798
Rotatable Bond Count 9.0
Logd 4.48
Compound Name Farnesyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 264.209
Formal Charge 0.0
Monoisotopic Mass 264.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 264.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Esol -4.6023358
Inchi InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3
Smiles CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C
Nring 0.0
Defined Bond Stereocenter Count 0.0

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  • 80. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 81. Outgoing r'ship FOUND_IN to/from Vaccinium Leschenaultii (Plant) Rel Props:Reference:
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