Pinane
PubChem CID: 10129
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| Compound Synonyms | Pinane, 473-55-2, 2,6,6-Trimethylbicyclo[3.1.1]heptane, DIHYDROPINENE, Pinane, endo + exo, Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, HSDB 5664, EINECS 207-467-1, Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, NSC 76674, 2,6,6-Trimethylbicyclo(3.1.1)heptane, DTXSID7025922, UNII-140V20YT81, CHEBI:35710, 1a,2b,5a-2,6,6-Trimethylbicyclo(3.1.1)heptane, DTXCID705922, NSC-76674, PINANE (2-D1), PINANE (3-D1), 6876-13-7, CAS-473-55-2, 2,6,6-trimethylbicyclo(3.1.1)heptane, pinane, 2,6,6-trimethylbicyclo[3.1.1]heptane, pinane, Pinane, didehydro derivative, Pinane (8CI), Caswell No. 664, DIHYDROPINENE [HSDB], NCIOpen2_000688, UNII-996299PUKB, CHEMBL1422299, 996299PUKB, NSC76674, EINECS 215-533-6, Tox21_202039, Tox21_303280, 2,6-Trimethylbicyclo[3.1.1]heptane, AKOS015960556, AKOS037643346, 140V20YT81, EPA Pesticide Chemical Code 067001, 2,6,6Trimethylbicyclo(3.1.1)heptane, Bicyclo[3.1.1]heptane,6,6-trimethyl-, NCGC00090847-01, NCGC00090847-02, NCGC00257210-01, NCGC00259588-01, AS-14849, LS-13860, Bicyclo(3.1.1)heptane, 2,6,6trimethyl, 2,6,6-Trimethylbicyclo[3.1.1]heptane #, DB-329663, NS00077419, E75920, 1a,2b,5a2,6,6Trimethylbicyclo(3.1.1)heptane, 2,6,6-TRIMETHYLBICYCLO(3,1,1)HEPTANE, 2,7,7-TRIMETHYLBICYCLO(3.1.1)HEPTANE, Q2095373, Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, didehydro deriv., Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, [1R-(1.alpha.,2.beta.,5.alpha.)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CCCCCCC6C4C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Description | Cis-pinane, also known as dihydropinene or pinane, (1r-(1alpha,2beta,5alpha))-isomer, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, cis-pinane is considered to be an isoprenoid lipid molecule. Cis-pinane can be found in pot marjoram, which makes cis-pinane a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylbicyclo[3.1.1]heptane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18 |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C2 |
| Inchi Key | XOKSLPVRUOBDEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-trans-pinane, (1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptane, 1a,2b,5a-2,6,6-Trimethylbicyclo(3.1.1)heptane, 2,6,6-Trimethylbicyclo(3.1.1)heptane, 2,6,6-trimethylbicyclo[3.1.1]heptane, Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, (1R,2S,5R)-rel-, Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, (1S,2S,5S)-, Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, cis-, Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, Dihydropinene, Pinane, Pinane (8CI), Pinane, stereoisomer, Pinane(endo,exo), pinane, pinene |
| Esol Class | Soluble |
| Compound Name | Pinane |
| Exact Mass | 138.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 138.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3 |
| Smiles | CC1CCC2CC1C2(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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