Formic acid, 3,7,11-trimethyl-1,6,10-dodecatrien-3-yl ester
PubChem CID: 5363406
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| Compound Synonyms | NSC72039, 7149-36-2, Trans-Nerolidyl formate, DTXSID00418606, GJPVEZJRYIBIOD-RVDMUPIBSA-N, Formic acid, 3,7,11-trimethyl-1,6,10-dodecatrien-3-yl ester, NSC-72039, (4E)-1,5,9-Trimethyl-1-vinyl-4,8-decadienyl formate # |
|---|---|
| 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 | Acyclic monoterpenoids, Farnesane sesquiterpenoids |
| Deep Smiles | O=COCCC/C=C/CCC=CC)C)))))C)))))C=C))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] formate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJPVEZJRYIBIOD-RVDMUPIBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -4.582 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.281 |
| Synonyms | trans-nerolidyl formate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CC=C(C)C, COC=O |
| Compound Name | Formic acid, 3,7,11-trimethyl-1,6,10-dodecatrien-3-yl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.055468399999999 |
| Inchi | InChI=1S/C16H26O2/c1-6-16(5,18-13-17)12-8-11-15(4)10-7-9-14(2)3/h6,9,11,13H,1,7-8,10,12H2,2-5H3/b15-11+ |
| Smiles | CC(=CCC/C(=C/CCC(C)(C=C)OC=O)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800