bicyclo[2.2.1]hept-2-ene;2-methylbutane

C12H22 — CID 167695695

IUPACbicyclo[2.2.1]hept-2-ene;2-methylbutane
SMILESC1=CC2CCC1C2.CCC(C)C
InChIInChI=1S/C7H10.C5H12/c1-2-7-4-3-6(1)5-7;1-4-5(2)3/h1-2,6-7H,3-5H2;5H,4H2,1-3H3
InChIKeyXPWCUEDMXRVZHM-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.02
Rot. Bonds1

About bicyclo[2.2.1]hept-2-ene;2-methylbutane

bicyclo[2.2.1]hept-2-ene;2-methylbutane (PubChem CID 167695695) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;2-methylbutane.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;2-methylbutane
PubChem CID167695695
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Namebicyclo[2.2.1]hept-2-ene;2-methylbutane
SMILESC1=CC2CCC1C2.CCC(C)C
InChIInChI=1S/C7H10.C5H12/c1-2-7-4-3-6(1)5-7;1-4-5(2)3/h1-2,6-7H,3-5H2;5H,4H2,1-3H3
InChIKeyXPWCUEDMXRVZHM-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.02
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 bicyclo[2.2.1]hept-2-ene;2-methylbutane?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methylbutane (CID 167695695) is bicyclo[2.2.1]hept-2-ene;2-methylbutane.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;2-methylbutane?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;2-methylbutane is C1=CC2CCC1C2.CCC(C)C.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;2-methylbutane?
The InChIKey is XPWCUEDMXRVZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C5H12/c1-2-7-4-3-6(1)5-7;1-4-5(2)3/h1-2,6-7H,3-5H2;5H,4H2,1-3H3.
What are the key properties of bicyclo[2.2.1]hept-2-ene;2-methylbutane?
bicyclo[2.2.1]hept-2-ene;2-methylbutane has a molecular weight of 166.31 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;2-methylbutane is sourced from PubChem (CID 167695695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).