Photocitral A
PubChem CID: 102684
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| Compound Synonyms | Photocitral A, 1753-98-6, 2-methyl-5-prop-1-en-2-ylcyclopentane-1-carbaldehyde, 2-Methyl-5-(1-methylvinyl)cyclopentanecarbaldehyde, 2-METHYL-5-(PROP-1-EN-2-YL)CYCLOPENTANE-1-CARBALDEHYDE, epi-Photocitral A, epiphotocitral A, EINECS 217-141-0, SCHEMBL20446694, DTXSID50866471, CHEBI:171976, NS00046298, 2-Isopropenyl-5-methylcyclopentanecarbaldehyde, 2-isopropenyl-5-methyl-1-cyclopentanecarboxaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | O=CCCC)CCC5C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-prop-1-en-2-ylcyclopentane-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCDLXWAYWSJVTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.286 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.064 |
| Synonyms | 2-Isopropenyl-5-methylcyclopentanecarboxaldehyde, cis,cis-form, FEMA 3645, Epiphotocitral A, 2-Isopropenyl-5-methylcyclopentanecarbaldehyde, Photocitral A, hexahydro-5a-Methyl-3H-1,6:3,8a-dimethano-1H-cyclopent[c]oxepin, 8ci, epiphotocitral a, photo citral a, photocitral a, photocitral-a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=O |
| Compound Name | Photocitral A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4599694 |
| Inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3 |
| Smiles | CC1CCC(C1C=O)C(=C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Monocyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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