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(-)-alpha-Pinene

PubChem CID: 440968

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Compound Synonyms (-)-alpha-Pinene, 7785-26-4, (1S)-(-)-alpha-Pinene, (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene, (-)-, A-pinene, (-)-2-Pinene, DL-ALPHA-PINENE, alpha-Pinene, (-)-, MFCD00064145, (1S)-(-)-, A-Pinene, Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1S,5S)-, Bicyclo[3.1.1]hept-2-ene,2,6,6-trimethyl-, (1S,5S)-, (1S,5S)-alpha-pinene, TZR3GM95PR, 2-Pinene, (1S,5S)-(-)-, JPF3YI7O34, DTXSID2029290, CHEBI:28660, (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene, DL-Pin-2(3)-ene, FEMA No. 2902, DTXCID009290, Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1S,5S)-, (1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene, 1S-.alpha.-Pinene, alpha-Pinene (natural), (-)-.alpha.-Pinene, CAS-7785-26-4, FEMA Number 2902, UNII-JPF3YI7O34, (1S)-(-)-a-Pinene, CCRIS 697, UNII-TZR3GM95PR, HSDB 720, (1S,5S)-2-Pinene, Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1S)-, (-)-Pin-2(3)-ene, CCRIS 9060, EINECS 201-291-9, EINECS 219-445-9, BRN 3194807, L-a-Pinene, 1S-a-Pinene, EINECS 232-077-3, AI3-24594, (-)-a-pinene, Alpha-Pinene ,(S), Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl, EC 201-291-9, (-)--inene, (-)- alpha -Pinene, 1S-(-)-a-Pinene, 4-05-00-00456 (Beilstein Handbook Reference), EC 232-077-3, ALPHA-PINENE [FCC], (1S,5S)-pin-2-ene, ALPHA-PINENE [HSDB], 1S,5S-(-)-alpha-Pinene, .ALPHA.-PINENE, L-, .ALPHA.-PINENE [MI], .ALPHA.-PINENE-(-), .ALPHA.-PINENE [FHFI], (-)-(1S,5S)-alpha-pinene, CHEMBL3109297, HY-N0549R, (+/-)-.ALPHA.-PINENE, HY-N0549, Tox21_201760, Tox21_303591, (S)-(-)-.ALPHA.-PINENE, BBL027336, MFCD00001339, s5596, STK801840, UN2368, (-)-(1S)-.ALPHA.-PINENE, .ALPHA.-PINENE, (+/-)-, AKOS005622550, AKOS015918159, (-)-alpha-Pinene, analytical standard, CCG-266135, NCGC00249114-01, NCGC00257392-01, NCGC00259309-01, (1S,5S)-(-)-.ALPHA.-PINENE, DA-69020, FEMA NO. 2902, (-)-, VS-08526, (-)-alpha-Pinene, >=97%, FCC, FG, CS-0009077, NS00094657, alpha-Pinene [UN2368] [Flammable liquid], EN300-90459, C06308, D96797, A839244, Q300852, 4,6,6-Trimethylbicyklo(3,1,1)hept-3-en [Czech], Z1255427385, (-)-alpha-Pinene, 99%, optical purity ee: 97% (GLC), (-)-alpha-Pinene, 98%, optical purity ee: >=81% (GLC), (-)-alpha-Pinene, 99%, optical purity ee: >=86% (GLC)
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 CC=CC[C@H]C[C@@H]6C4C)C
Heavy Atom Count 10.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2CC(C1)C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 186.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P45984, n.a.
Iupac Name (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.8
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H16
Scaffold Graph Node Bond Level C1=CC2CC(C1)C2
Prediction Swissadme 0.0
Inchi Key GRWFGVWFFZKLTI-IUCAKERBSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -3.882
Rotatable Bond Count 0.0
State Liquid
Logd 4.005
Synonyms (1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene, (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene, (1S,5S)-alpha-Pinene, (1S,5S)-a-Pinene, (1S,5S)-Α-pinene, (-)-a-Pinene, (-)-Α-pinene, (-)-(1S)-alpha-Pinene, (-)-(1S)-Α-pinene, (-)-2-Pinene, (1S)-(-)-alpha-Pinene, (1S)-(-)-Α-pinene, (1S,5S)-(-)-alpha-Pinene, (1S,5S)-(-)-Α-pinene, (S)-(-)-Pinene, (S)-(-)-alpha-Pinene, (S)-(-)-Α-pinene, (±)-2-pinene, (±)-alpha-pinene, (±)-α-pinene, 1S-alpha-Pinene, 1S-Α-pinene, 2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene, 2-Pinene, alpha-Pinene, Α-pinene, (-)-alpha-Pinene, (−)-α-pinene, pinene, alpha, (-)
Esol Class Soluble
Functional Groups CC=C(C)C
Compound Name (-)-alpha-Pinene
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 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5070756000000003
Inchi InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
Smiles CC1=CC[C@H]2C[C@@H]1C2(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Bicyclic monoterpenoids
Np Classifier Superclass Monoterpenoids