2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide

C10H17Br — CID 69247791

IUPAC2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide
SMILESBr.CC1=C2CC(CC1)C2(C)C
InChIInChI=1S/C10H16.BrH/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H
InChIKeyDJTPKIGCLFTPBI-UHFFFAOYSA-N
MW217.15 g/mol
LogP3.72
Rot. Bonds

About 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide

2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide (PubChem CID 69247791) has the molecular formula C10H17Br and a molecular weight of 217.15 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide.

Molecular Properties

Compound Name2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide
PubChem CID69247791
Molecular FormulaC10H17Br
Molecular Weight217.15 g/mol
Exact Mass216.05
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide
SMILESBr.CC1=C2CC(CC1)C2(C)C
InChIInChI=1S/C10H16.BrH/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H
InChIKeyDJTPKIGCLFTPBI-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 53.72
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

(+-)-alpha-Pinene
CID 6654
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
Trans-alpha-Bergamotene
CID 6429302
alpha-CIS-BERGAMOTENE
CID 6429303
alpha-Bergamotene
CID 86608
Npc215012
CID 91753502
L-alpha-Pinene
CID 12223113
Somaliensene A
CID 139589960
(E)-alpha-bergamotene
CID 13889654
(1R,5R,6R)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
CID 13889655
(S)-1-Methyl-4-((1R,2S)-1-methyl-2-(prop-1-en-2-yl)cyclobutyl)cyclohex-1-ene
CID 21580469

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide (CID 69247791) is 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide is Br.CC1=C2CC(CC1)C2(C)C.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide?
The InChIKey is DJTPKIGCLFTPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.BrH/c1-7-4-5-8-6-9(7)10(8,2)3;/h8H,4-6H2,1-3H3;1H.
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide?
2,6,6-trimethylbicyclo[3.1.1]hept-1-ene;hydrobromide has a molecular weight of 217.15 g/mol, XLogP of 3.72, 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-1-ene;hydrobromide is sourced from PubChem (CID 69247791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).