7-pentylbicyclo[3.2.1]oct-2-ene

C13H22 — CID 171097691

IUPAC7-pentylbicyclo[3.2.1]oct-2-ene
SMILESCCCCCC1CC2CC=CC1C2
InChIInChI=1S/C13H22/c1-2-3-4-7-12-9-11-6-5-8-13(12)10-11/h5,8,11-13H,2-4,6-7,9-10H2,1H3
InChIKeyWQPNYERTCUSHCY-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds4

About 7-pentylbicyclo[3.2.1]oct-2-ene

7-pentylbicyclo[3.2.1]oct-2-ene (PubChem CID 171097691) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 7-pentylbicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name7-pentylbicyclo[3.2.1]oct-2-ene
PubChem CID171097691
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name7-pentylbicyclo[3.2.1]oct-2-ene
SMILESCCCCCC1CC2CC=CC1C2
InChIInChI=1S/C13H22/c1-2-3-4-7-12-9-11-6-5-8-13(12)10-11/h5,8,11-13H,2-4,6-7,9-10H2,1H3
InChIKeyWQPNYERTCUSHCY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-pentylbicyclo[3.2.1]oct-2-ene?
The IUPAC name of 7-pentylbicyclo[3.2.1]oct-2-ene (CID 171097691) is 7-pentylbicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 7-pentylbicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 7-pentylbicyclo[3.2.1]oct-2-ene is CCCCCC1CC2CC=CC1C2.
What is the InChIKey of 7-pentylbicyclo[3.2.1]oct-2-ene?
The InChIKey is WQPNYERTCUSHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-2-3-4-7-12-9-11-6-5-8-13(12)10-11/h5,8,11-13H,2-4,6-7,9-10H2,1H3.
What are the key properties of 7-pentylbicyclo[3.2.1]oct-2-ene?
7-pentylbicyclo[3.2.1]oct-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 7-pentylbicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171097691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).