(1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene

C8H12 — CID 54363159

IUPAC(1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene
SMILESCC1=CC[C@H]2[C@H](C)[C@@H]12
InChIInChI=1S/C8H12/c1-5-3-4-7-6(2)8(5)7/h3,6-8H,4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyUNXJJTXQIIQYNH-BIIVOSGPSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds

About (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene

(1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene (PubChem CID 54363159) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene.

Molecular Properties

Compound Name(1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene
PubChem CID54363159
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene
SMILESCC1=CC[C@H]2[C@H](C)[C@@H]12
InChIInChI=1S/C8H12/c1-5-3-4-7-6(2)8(5)7/h3,6-8H,4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyUNXJJTXQIIQYNH-BIIVOSGPSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
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,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene?
The IUPAC name of (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene (CID 54363159) is (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene.
What is the SMILES notation for (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene?
The canonical SMILES for (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene is CC1=CC[C@H]2[C@H](C)[C@@H]12.
What is the InChIKey of (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene?
The InChIKey is UNXJJTXQIIQYNH-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H12/c1-5-3-4-7-6(2)8(5)7/h3,6-8H,4H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of (1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene?
(1R,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene has a molecular weight of 108.18 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,5S,6S)-2,6-dimethylbicyclo[3.1.0]hex-2-ene is sourced from PubChem (CID 54363159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).