Neryl formate
PubChem CID: 5354882
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| Compound Synonyms | Neryl formate, 2142-94-1, [(2Z)-3,7-dimethylocta-2,6-dienyl] formate, Neryl methanoate, Formic acid, neryl ester, FEMA No. 2776, I0Z8J413XD, Neryl formate (natural), Neryl 2-methylpropanoate, GERANIOL FORMATE, UNII-I0Z8J413XD, NERYL FORMATE [FHFI], (Z)-3,7-Dimethyl-2,6-octadienyl formate, 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, FORMATE, (Z)-, FEMA 2514, Geranyl methanoate, Formic acid, geraniol ester, DTXSID701014544, EINECS 218-401-6, 3,7-Dimethyl-2,6-octadien-1-ol, formate, (2E)-3,7-Dimethyl-2,6-octadienyl formate, 3,7-Dimethyl-2,6-octadienyl formate, (Z)-, cis-3,7-Dimethyl-2,6-octadien-1-ol formate, 3,7-Dimethyl-formate(E)-2,6-Octadien-1-ol, 3,7-Dimethyl-formate(2E)-2,6-Octadien-1-ol, WE(8:2(2Z,6E)(3Me,7Me)/1:0), 3,7-Dimethyl-2,6-octadien-1-yl formate, cis-, trans-3, 7-Dimethyl-2,6-octadien-1-yl formate, 3,7-Dimethyl-1-formate(2E)-2,6-Octadien-1-ol, 3,7-Dimethyl-2,6-octadien-1-yl methanoate, cis-, 3,7-Dimethyl-2,6-octadienyl ester(E)-Formic acid, trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate, (2E)-3,7-dimethyl-2,6-octadien-1-ol, 1-formate, ((2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL) FORMATE, 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-, (E)-geranyl formate, (2E)-3,7-dimethylocta-2,6-dien-1-yl formate, NSC-21736, Neryl formic acid, SCHEMBL2822047, DTXCID601437117, trans-3,6-octadien-1-ol formate, trans-3,6-octadien-1-yl formate, NSC21736, LMFA07010623, AKOS006229075, WLN: VHO2UY1&3UY1&1 -T, 2, 3,7-dimethyl-, formate, (E)-, (Z)-3,7-Dimethyl-2,6-octadienyl formic acid, (Z)-3,7-Dimethylocta-2,6-dien-1-yl formate, (2Z)-3,7-dimethylocta-2,6-dien-1-yl formate, formic acid 3,7-dimethyl-octa-2cis,6-dienyl ester, Formic acid,7-dimethyl-2,6-octadienyl ester, (E)-, (Z)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL FORMATE, CIS-3,7- DIMETHYL-2,6-OCTADIEN-1-OL FORMATE, (Z)-3,7- DIMETHYL-2,6-OCTADIEN-1-YL FORMATE, 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-, 218-401-6 |
|---|---|
| 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 |
| Deep Smiles | O=COC/C=CCCC=CC)C)))))/C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Food flavouring. Neryl formate is found in lime, lemon, and sweet orange. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2Z)-3,7-dimethylocta-2,6-dienyl] formate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQMZVFJYMPNUCT-XFFZJAGNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.092 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.87 |
| Synonyms | (2e)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formate, (e)-3,7-Dimethyl-2,6-octadienyl formate, 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-, 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-, 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (Z)-, 3,7-Dimethyl-1-formate(2e)-2,6-octadien-1-ol, 3,7-Dimethyl-2,6-octadien-1-yl formate, cis-, 3,7-Dimethyl-2,6-octadien-1-yl methanoate, cis-, 3,7-Dimethyl-2,6-octadienyl ester(e)-formic acid, 3,7-Dimethyl-2,6-octadienyl formate, (Z)-, 3,7-Dimethyl-formate(2e)-2,6-octadien-1-ol, 3,7-Dimethyl-formate(e)-2,6-octadien-1-ol, cis-3,7-Dimethyl-2,6-octadien-1-ol formate, FEMA 2776, Formic acid, geraniol ester, Formic acid, neryl ester, Neryl 2-methylpropanoate, Neryl formate, Neryl methanoate, Neryl formic acid, (2E)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formate, (2E)-3,7-Dimethyl-2,6-octadienyl formate, (2E)-3,7-Dimethylocta-2,6-dien-1-yl formate, (e)-Geranyl formate, 3,7-Dimethyl-1-formate(2E)-2,6-octadien-1-ol, 3,7-Dimethyl-formate(2E)-2,6-octadien-1-ol, FEMA 2514, Geraniol formate, Geranyl methanoate, trans-3, 7-Dimethyl-2,6-octadien-1-yl formate, trans-3,7-Dimethyl-2,6-octadien-1-ol formate, trans-3,7-Dimethyl-2,6-octadien-1-yl formate, trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate, (Z)-3,7-Dimethyl-2,6-octadienyl formic acid, neryl formate |
| Substituent Name | Fatty alcohol ester, Monoterpenoid, Acyclic monoterpenoid, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, COC=O |
| Compound Name | Neryl formate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1885306 |
| Inchi | InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7- |
| Smiles | CC(=CCC/C(=C\COC=O)/C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698506 - 10. Outgoing r'ship
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