Heptyl isovalerate
PubChem CID: 91850
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| Compound Synonyms | Heptyl isovalerate, heptyl 3-methylbutanoate, 56423-43-9, Heptyl 3-methylbutyrate, Butanoic acid, 3-methyl-, heptyl ester, EINECS 260-170-9, heptyl isopentanoate, 479G1Y20YZ, N-HEPTYL ISOVALERATE, AI3-33615, DTXSID40204984, UNII-479G1Y20YZ, SCHEMBL4316279, DTXCID70127475, AKOS024335053, DB-319628, NS00022388, Q27259035, 260-170-9 |
|---|---|
| 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)CCC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPBMPHKEFVCCEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.861 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.131 |
| Synonyms | heptyl isopentanoate, heptyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptyl isovalerate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1339964 |
| Inchi | InChI=1S/C12H24O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h11H,4-10H2,1-3H3 |
| Smiles | CCCCCCCOC(=O)CC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Baccatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Capsicum Festigiatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Capsicum Minimum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Capsicum Tetragonum (Plant) Rel Props:Reference: