3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate
PubChem CID: 638500
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| Compound Synonyms | Farnesyl acetate, 4128-17-0, 29548-30-9, trans,trans-Farnesyl acetate, (2E,6E)-Farnesyl acetate, All-trans-Farnesyl acetate, [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate, 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate, Farnesylacetate, Farnesyl acetate, (2E,6E)-, (E,E)-farnesyl acetate, D5ZJ1FOC2I, (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate, (E,E)-, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-acetate, DTXSID5047110, trans-2-trans-6-Farnesyl acetate, 2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, acetate, (2E,6E)-, UNII-D5ZJ1FOC2I, DTXCID0027222, farneoylacetate, ((2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL) ACETATE, trans2,trans6-Farnesyl acetate, NSC-132958, MFCD00036516, E,E-Farnesyl Acetate, (E)-Farnesyl acetate, Farnesyl acetate, (E,E)-, (cis,trans)-Farnesyl acetate, trans, trans-Farnesyl acetate, CHEMBL3184169, DTXCID3027110, (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate, 2-trans-6-trans-Farnesyl acetate, CHEBI:186251, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol acetate, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl acetate, trans,trans-Farnesyl acetate, 95%, Tox21_302688, Tox21_303761, LMFA07010230, NSC132958, s6150, AKOS025295075, AKOS037646546, NCGC00256905-01, NCGC00356962-01, AS-69473, CAS-4128-17-0, CAS-29548-30-9, HY-128430, CS-0099265, FEMA NO. 4213, (2E,6E)-, NS00114121, 3,11-Trimethyl-2,6,10-dodecatrienyl acetate, D90665, 2,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate, 3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate, Q27276136, [(E,E)-3,7,11-Trimethyl-2,6,10-dodecatriene-1-yl]ester of acetic acid, 2,6,10-DODECATRIEN-1-OL, 3,7,11-TRIMETHYL-, 1-ACETATE, (2E,6E)-, InChI=1/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/b15-10+,16-12, Y7R |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C/C=CCC/C=C/COC=O)C)))))/C)))))/CCC=CC)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04792 |
| Iupac Name | [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGIGZINMAOQWLX-NCZFFCEISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.059 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.521 |
| Synonyms | Farnesyl acetic acid, 2-trans-6-trans-Farnesyl acetic acid, (2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl acetate, (2E,6E)-Farnesyl acetate, (e,e)-Farnesyl acetate, 2-trans-6-trans-Farnesyl acetate, Acetic acid (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl ester, Acetic acid (2E,6E)-farnesyl ester, Acetic acid farnesyl ester, all-trans-Farnesyl acetate, trans,trans-Farnesol acetate, trans,trans-Farnesyl acetate, trans-2-trans-6-Farnesyl acetate, 1-Acetoxy-3,7,11-trimethyl-2,6,10-dodecatriene, 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate, Farnesol acetate, Farnesylacetic acid, (e,e)-isomer, Farnesylacetic acid, Farnesylacetate, (2e,6e)-farnesyl acetate, (e,e)-2,6-farnesyl acetate, (e,e)-farnesyl acetate, a farnesyl acetate, farnesyl acetate,trans-trans-, trans-trans-farnesyl acetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| 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/b15-10+,16-12+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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