(1alpha,6alpha,7alphaH)-2,4(15)-Copadiene
PubChem CID: 5316058
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| Compound Synonyms | (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene, 27597-38-2, DTXSID501129929, 1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene, Stereoisomer of 1-methyl-5-methylene-8-(1-methylethyl)tricyclo[4.4.0.02,7]dec-3-ene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of the essential oil of Cyperus rotundus (nutgrass). (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-5-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADVJSMBYHNLAGK-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.822 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.315 |
| Synonyms | Copadiene, (1a,6a,7AlphaH)-2,4(15)-copadiene, (1Α,6α,7alphah)-2,4(15)-copadiene |
| Compound Name | (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.8572142 |
| Inchi | InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3 |
| Smiles | CC(C)C1CCC2(C3C1C2C(=C)C=C3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all