(1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene

C9H12 — CID 134980378

IUPAC(1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene
SMILESC[C@@]12C[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C9H12/c1-9-5-8(9)6-2-3-7(9)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyBJIFSMHXEBFMRY-XAVMHZPKSA-N
MW120.19 g/mol
LogP2.22
Rot. Bonds

About (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene

(1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene (PubChem CID 134980378) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene.

Molecular Properties

Compound Name(1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene
PubChem CID134980378
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name(1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene
SMILESC[C@@]12C[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C9H12/c1-9-5-8(9)6-2-3-7(9)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyBJIFSMHXEBFMRY-XAVMHZPKSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene?
The IUPAC name of (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene (CID 134980378) is (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene.
What is the SMILES notation for (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene?
The canonical SMILES for (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene is C[C@@]12C[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene?
The InChIKey is BJIFSMHXEBFMRY-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H12/c1-9-5-8(9)6-2-3-7(9)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene?
(1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene has a molecular weight of 120.19 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-2-methyltricyclo[3.2.1.02,4]oct-6-ene is sourced from PubChem (CID 134980378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).