Heptyl isobutyrate
PubChem CID: 61304
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| Compound Synonyms | HEPTYL ISOBUTYRATE, Heptyl 2-methylpropanoate, 2349-13-5, Isobutyric acid, heptyl ester, Propanoic acid, 2-methyl-, heptyl ester, Heptyl iobutyrate, FEMA No. 2550, HeptyI isobutyrate, Heptyl isobutanoate, FE997Z53QF, n-Heptyl iso-butyrate, EINECS 219-076-3, AI3-21506, DTXSID6062339, HEPTYL ISOBUTYRATE [FHFI], UNII-FE997Z53QF, FEMA 2550, -Heptyl iso-butyrate, Heptyl 2-methylpropanoate #, Heptyl isobutyrate, >=98%, SCHEMBL277754, DTXCID1036880, CHEBI:179379, ENT 21506, Propanoic acid,2-methyl-,heptyl ester, NS00021895, Q27277945, 219-076-3 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCCCCCOC=O)CC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in hop oil. Flavouring ingredient. Heptyl 2-methylpropanoate is found in alcoholic beverages. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFDUMBPGZUIKOG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.94 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.421 |
| Synonyms | -heptyl iso-butyrate, FEMA 2550, Heptyi isobutyrate, Heptyl 2-methylpropanoate, Heptyl iobutyrate, Heptyl isobutanoate, Heptyl isobutyrate, Isobutyric acid, heptyl ester, N-heptyl iso-butyrate, Propanoic acid, 2-methyl-, heptyl ester, Heptyl 2-methylpropanoic acid, -Heptyl iso-butyrate, N-Heptyl iso-butyrate, heptyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptyl isobutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.968129 |
| Inchi | InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCCCOC(=O)C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Callistemon Citrinus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700935 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643436 - 4. Outgoing r'ship
FOUND_INto/from Heracleum Candolleanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699618 - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128