alpha-Ocimene
PubChem CID: 5320249
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| Compound Synonyms | alpha-Ocimene, 1,3,7-Octatriene, 3,7-dimethyl-, .alpha.-Ocimene, trans-alpha-Ocimene, 502-99-8, 3,7-Dimethylocta-1,3,7-triene, 8DBO41SLJL, alpha-cis-ocimene, alpha-trans-Ocimene, (E)-alpha-ocimene, (3E)-3,7-dimethylocta-1,3,7-triene, alpha-Ocimene, (E)-, Ocimene trans-alpha-form, alpha-Ocimene, (3E)-, EINECS 207-957-5, UNII-8DBO41SLJL, 6874-10-8, ESJ648Z6YA, Ocimene trans-alpha-form [MI], 1,3,7-Octatriene, 3,7-dimethyl-, (3E)-, 3,7-dimethyl-1,3E,7-octatriene, e-alpha-ocimene, (3E)-alpha-ocimene, OCIMENE, ALPHA-, UNII-ESJ648Z6YA, OCIMENE, .ALPHA.-, .ALPHA.-TRANS-OCIMENE, TRANS-.ALPHA.-OCIMENE, OCIMENE, TRANS-.ALPHA.-, .ALPHA.-OCIMENE, (E)-, 2,6-Dimethyl-1,5,7-octatriene, DTXSID001042902, OCIMENE TRANS-.ALPHA.-FORM, .ALPHA.-OCIMENE, (3E)-, 3,7-Dimethyl-1,3,7-octatriene #, LMPR0102010023, OCIMENE TRANS-.ALPHA.-FORM [MI], NS00093938, Q26776996 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=C/C=C/CCC=C)C)))))/C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3,7-dimethylocta-1,3,7-triene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJPBRODHZKDRCB-CSKARUKUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.917 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.994 |
| Synonyms | (Z)-a-Ocimene, (Z)-Α-ocimene, alpha ocimene, alpha-ocimene, e-α-ocimene, trans-α-ocimene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C/C(C)=C/C |
| Compound Name | alpha-Ocimene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| 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 | -3.1485756 |
| Inchi | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+ |
| Smiles | CC(=C)CC/C=C(\C)/C=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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