2-hexan-2-ylbicyclo[2.2.1]hept-2-ene

C13H22 — CID 54571107

IUPAC2-hexan-2-ylbicyclo[2.2.1]hept-2-ene
SMILESCCCCC(C)C1=CC2CCC1C2
InChIInChI=1S/C13H22/c1-3-4-5-10(2)13-9-11-6-7-12(13)8-11/h9-12H,3-8H2,1-2H3
InChIKeyZXHZFRQBJQNUJR-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds4

About 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene

2-hexan-2-ylbicyclo[2.2.1]hept-2-ene (PubChem CID 54571107) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name2-hexan-2-ylbicyclo[2.2.1]hept-2-ene
PubChem CID54571107
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-hexan-2-ylbicyclo[2.2.1]hept-2-ene
SMILESCCCCC(C)C1=CC2CCC1C2
InChIInChI=1S/C13H22/c1-3-4-5-10(2)13-9-11-6-7-12(13)8-11/h9-12H,3-8H2,1-2H3
InChIKeyZXHZFRQBJQNUJR-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
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 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene (CID 54571107) is 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene is CCCCC(C)C1=CC2CCC1C2.
What is the InChIKey of 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene?
The InChIKey is ZXHZFRQBJQNUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-4-5-10(2)13-9-11-6-7-12(13)8-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene?
2-hexan-2-ylbicyclo[2.2.1]hept-2-ene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-ylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 54571107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).