2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

C10H16 — CID 6654

IUPAC2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1=CCC2CC1C2(C)C
InChIInChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChIKeyGRWFGVWFFZKLTI-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.00
Rot. Bonds

About 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 6654) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
PubChem CID6654
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1=CCC2CC1C2(C)C
InChIInChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChIKeyGRWFGVWFFZKLTI-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(-)-Caryophyllene
CID 5281515
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
Valencene
CID 9855795
beta-Cadinene
CID 10657
(-)-Isocaryophyllene
CID 5281522
delta-Cadinene
CID 441005
Elemene
CID 12309449
4a,5-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 288227
Alpha-muurolene, (-)-
CID 12306047
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
Trans-alpha-Bergamotene
CID 6429302

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (CID 6654) is 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is CC1=CCC2CC1C2(C)C.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is GRWFGVWFFZKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3.
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 136.24 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 6654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).