Chrysanthemic Acid
PubChem CID: 2743
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| Compound Synonyms | CHRYSANTHEMIC ACID, 10453-89-1, Chrysanthemumic acid, Chrysanthemummonocarboxylic acid, NSC 11779, D,L-cis,trans-Chrysanthemic acid, CCRIS 2496, 3-Isobutenyl-2,2-dimethylcyclopropanecarboxylic acid, Chrysanthemumsaeure, EINECS 233-941-2, 2-(1-Isobutenyl)-3,3-dimethylcyclopropanecarboxylic acid, BRN 2043418, CHEBI:3680, 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid, UNII-774IH300I2, AI3-20453, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid, MFCD00057698, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid, (.+/-.)-Chrysanthemumic acid, DTXSID30871866, 2-09-00-00047 (Beilstein Handbook Reference), Cyclopropanecarboxylicacid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, NSC11779, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, trans-(+/-)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid, (+)-trans-Chrysanthemic acid-carboxy-14C, Chrysamthemic acid, Pyrethrin metabolite, Chrysanthemic acid (cis/trans=1:10), Spectrum_001622, SpecPlus_000441, (+)-cis-Chrysanthemate, cis-(+)-Chrysanthemate, Spectrum2_001682, Spectrum3_001926, Spectrum4_001755, Spectrum5_000610, (1R)-cis-Chrysanthemate, (+)-cis-Chrysanthemumate, (1R,3S)-Chrysanthemate, DL-CHRYSANTHEMIC ACID, chrysanthemic acid, (+,-), SCHEMBL62874, (+/-)-Chrysanthemumic acid, BSPBio_003526, KBioGR_002230, KBioSS_002102, DivK1c_006537, SPECTRUM1504800, SPBio_001604, (.+-.)-Chrysanthemumic acid, CHRYSANTHEMIC ACID [MI], DL-cis/trans-Chrysanthemic acid, CHEMBL1437285, NIOSH/GZ1275000, KBio1_001481, KBio2_002102, KBio2_004670, KBio2_007238, KBio3_002752, DTXCID90819481, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1R,3R)-rel-, AAA70516, KAA45389, CCG-38773, MFCD01941572, NSC-11779, STL182755, 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid, AKOS001204877, AKOS016042366, 774IH300I2, SDCCGMLS-0066800.P001, NCGC00094564-01, NCGC00094564-02, NCGC00094564-03, AS-16143, DA-27494, NCI60_000424, SY277550, WLN: L3TJ A1 A1 BVQ C1UY1&1, DB-070726, HY-114502, CS-0063329, GZ12750000, NS00042469, NS00082588, NS00126652, EN300-24002, F74781, SR-05000002402, SR-05000002402-1, BRD-A52893269-001-02-4, BRD-A52893269-001-03-2, Z166667648, Cyclopropanecarboxylic acid,2-dimethyl-3-(2-methylpropenyl)-, 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylicacid, 3- (2-methyl-1-propenyl) -2, 2-dimethylcyclopropanecarboxylic acid, 3-(2-methyl-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid, 3-(2-methylprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid, Cyclopropanecarboxylic acid,2-dimethyl-3-(2-methyl-1-propenyl)-, (1R,3S)-2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, (1R-cis)-2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, DL-cis/trans- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Irregular monoterpenoids |
| Deep Smiles | CC=CCCC3C)C))C=O)O)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6 |
| Iupac Name | 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLOPRKKSAJMMEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.904 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.629 |
| Synonyms | chrysanthemic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC=C(C)C |
| Compound Name | Chrysanthemic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9119632 |
| Inchi | InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12) |
| Smiles | CC(=CC1C(C1(C)C)C(=O)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all