Nerolidyl acetate
PubChem CID: 5363426
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| Compound Synonyms | Nerolidyl acetate, 2306-78-7, nerolidol acetate, NEROLIDOL, ACETATE, 3,7,11-Trimethyldodeca-1,6,10-trien-3-yl acetate, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, [(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate, (e)-nerolidyl acetate, 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate, EINECS 218-978-4, NSC 72036, (6E)-3,7,11-TRIMETHYLDODECA-1,6,10-TRIEN-3-YL ACETATE, DTXSID70862899, E-Nerolidyl acetate, (E)-Nerolidol, acetate, (E)-Nerolidolol acetate, SCHEMBL2004079, DTXCID90811602, CHEBI:173885, NSC72036, NSC-72036, AKOS040759762, TS-09974, CS-0960967, G71068, 3,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate, 1,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, 3,7,11-Trimethyl-1,6, 10-dodecatrien-3-yl acetate, Q67865665, (E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate, 1,6,10-Dodecatrien-3-ol, 3, 7,11-trimethyl-, acetate, 218-978-4 |
|---|---|
| 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 | C=CCOC=O)C)))CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Found in clary sage oil |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;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] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRNJXUQTUSFYLV-NTCAYCPXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.901 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.281 |
| Synonyms | 1,6,10-Dodecatrien-3-ol, 3, 7,11-trimethyl-, acetate, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, 3,7,11-Trimethyl-1,6, 10-dodecatrien-3-yl acetate, 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate, Nerolidol, acetate, Nerolidyl acetate, Nerolidyl acetic acid, (6E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-yl acetic acid, (S)-Nerolidyl acetic acid, (e)-nerolidyl acetate, nerolidol acetate, nerolidyl acetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | Nerolidyl 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.5330357999999995 |
| Inchi | InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+ |
| Smiles | CC(=CCC/C(=C/CCC(C)(C=C)OC(=O)C)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1377 - 4. Outgoing r'ship
FOUND_INto/from Dorema Ammoniacum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977572 - 5. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698620 - 7. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698715 - 8. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152 - 10. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958 - 11. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all